Datasets:
Anonymous-07
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SafeChem

Dataset card Data Studio Files
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primary_name
string
cas_number
string
cid
int64
iupac_name
string
canonical_smiles
string
inchi
string
inchi_key
string
molecular_formula
string
molecular_weight
float64
exact_mass
float64
xlogp
float64
tpsa
float64
complexity
int64
charge
int64
h_bond_donor_count
int64
h_bond_acceptor_count
int64
rotatable_bond_count
int64
heavy_atom_count
int64
flash_point
string
boiling_point
string
acute_aquatic_toxicity
int64
acute_toxicity_dermal
int64
acute_toxicity_inhalation
int64
acute_toxicity_oral
int64
aspiration_hazard
int64
carcinogenicity
int64
chronic_aquatic_toxicity
int64
eye_damage_irritation
int64
flammable_liquids
int64
flammable_solids
int64
germ_cell_mutagenicity
int64
metal_corrosion
int64
organic_peroxides
int64
reproductive_toxicity
int64
respiratory_sensitization
int64
self_reactive_substances
int64
skin_corrosion_irritation
int64
skin_sensitization
int64
stot_repeated_exposure
int64
stot_single_exposure
int64
2-HYDROXYOCTANOIC ACID
000617-73-2
94,180
2-hydroxyoctanoic acid
CCCCCCC(C(=O)O)O
InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
JKRDADVRIYVCCY-UHFFFAOYSA-N
C8H16O3
160.21
160.109944
2
57.5
112
0
2
3
6
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
YTTRIUM ZIRCONIUM OXIDE
064417-98-7
6,454,885
heptakis(oxygen(2-));bis(yttrium(3+));bis(zirconium(4+))
[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Y+3].[Y+3].[Zr+4].[Zr+4]
InChI=1S/7O.2Y.2Zr/q7*-2;2*+3;2*+4
JXSUUUWRUITOQZ-UHFFFAOYSA-N
O7Y2Zr2
472.25
469.585476
null
7
0
0
0
7
0
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TETRAETHYLAMMONIUM TRIFLUOROMETHANESULFATE
035895-69-3
2,776,566
tetraethylazanium;trifluoromethanesulfonate
CC[N+](CC)(CC)CC.C(F)(F)(F)S(=O)(=O)[O-]
InChI=1S/C8H20N.CHF3O3S/c1-5-9(6-2,7-3)8-4;2-1(3,4)8(5,6)7/h5-8H2,1-4H3;(H,5,6,7)/q+1;/p-1
PUZYNDBTWXJXKN-UHFFFAOYSA-M
C9H20F3NO3S
279.32
279.111599
null
65.6
192
0
0
6
4
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
<I>CIS</>-DICHLOROBIS(TRIETHYLPHOSPHINE)PLATINUM(II)
015692-07-6
11,027,520
dichloroplatinum;bis(triethylphosphane)
CCP(CC)CC.CCP(CC)CC.Cl[Pt]Cl
InChI=1S/2C6H15P.2ClH.Pt/c2*1-4-7(5-2)6-3;;;/h2*4-6H2,1-3H3;2*1H;/q;;;;+2/p-2
WPWLTKRUFHHDLP-UHFFFAOYSA-L
C12H30Cl2P2Pt
502.3
501.084775
null
0
28
0
0
0
6
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
FLUORINATED TETRAETHYLENE GLYCOL
330562-44-2
2,778,166
2-[2-[2-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethanol
C(C(OC(C(OC(C(OC(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI=1S/C8H6F12O5/c9-3(10,1-21)23-5(13,14)7(17,18)25-8(19,20)6(15,16)24-4(11,12)2-22/h21-22H,1-2H2
BFMDZOWJRVLYPB-UHFFFAOYSA-N
C8H6F12O5
410.11
410.002361
3
68.2
413
0
2
17
10
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N,N'-1,2-ETHANEDIYLBIS-2-PROPENAMIDE
002956-58-3
168,964
N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide
C=CC(=O)NCCNC(=O)C=C
InChI=1S/C8H12N2O2/c1-3-7(11)9-5-6-10-8(12)4-2/h3-4H,1-2,5-6H2,(H,9,11)(H,10,12)
AYGYHGXUJBFUJU-UHFFFAOYSA-N
C8H12N2O2
168.19
168.089878
0
58.2
177
0
2
2
5
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
THULIUM(II) IODIDE
060864-26-8
5,231,385
diiodothulium
I[Tm]I
InChI=1S/2HI.Tm/h2*1H;/q;;+2/p-2
XGGRJQVPUOEAEU-UHFFFAOYSA-L
I2Tm
422.7432
422.74316
null
0
2
0
0
0
0
3
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
5-AMINOPENTANAMIDE HYDROCHLORIDE
097965-80-5
13,292,336
5-aminopentanamide;hydrochloride
C(CCN)CC(=O)N.Cl
InChI=1S/C5H12N2O.ClH/c6-4-2-1-3-5(7)8;/h1-4,6H2,(H2,7,8);1H
AGVRUUAXBANYLT-UHFFFAOYSA-N
C5H13ClN2O
152.62
152.071641
null
69.1
72
0
3
2
4
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEPTADECAN-9-ONE
000540-08-9
10,887
heptadecan-9-one
CCCCCCCCC(=O)CCCCCCCC
InChI=1S/C17H34O/c1-3-5-7-9-11-13-15-17(18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
WTJKUFMLQFLJOT-UHFFFAOYSA-N
C17H34O
254.5
254.260966
7
17.1
156
0
0
1
14
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-BUTYLAMMONIUM BROMIDE
015567-09-6
12,199,058
butan-1-amine;hydrobromide
CCCCN.Br
InChI=1S/C4H11N.BrH/c1-2-3-4-5;/h2-5H2,1H3;1H
SXGBREZGMJVYRL-UHFFFAOYSA-N
C4H12BrN
154.05
153.01531
null
26
13
0
2
1
2
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2-[2-(2-AZIDOETHOXY)ETHOXY]ETHANOL
086520-52-7
11,008,438
2-[2-(2-azidoethoxy)ethoxy]ethanol
C(COCCOCCO)N=[N+]=[N-]
InChI=1S/C6H13N3O3/c7-9-8-1-3-11-5-6-12-4-2-10/h10H,1-6H2
PMNIHDBMMDOUPD-UHFFFAOYSA-N
C6H13N3O3
175.19
175.095691
0.2
53.1
136
0
1
5
8
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEPTADECANEDIOIC ACID
002424-90-0
3,083,765
heptadecanedioic acid
C(CCCCCCCC(=O)O)CCCCCCCC(=O)O
InChI=1S/C17H32O4/c18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21/h1-15H2,(H,18,19)(H,20,21)
QCNWZROVPSVEJA-UHFFFAOYSA-N
C17H32O4
300.4
300.23006
5.9
74.6
238
0
2
4
16
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRABUTYLAMMONIUM TETRTETRAKIS(TRIFLUOROMETHYL) CUPRATE (III)
152376-94-8
124,220,112
copper;tetrabutylazanium;tetrakis(trifluoromethane)
CCCC[N+](CCCC)(CCCC)CCCC.[C-](F)(F)F.[C-](F)(F)F.[C-](F)(F)F.[C-](F)(F)F.[Cu]
InChI=1S/C16H36N.4CF3.Cu/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;4*2-1(3)4;/h5-16H2,1-4H3;;;;;/q+1;4*-1;
ONKMOBXWIMXGQS-UHFFFAOYSA-N
C20H36CuF12N-3
582
581.19521
null
0
178
-3
0
16
12
34
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
NICKEL(II) TRIFLUOROMETHANESULFONATE
060871-84-3
9,820,095
nickel(2+);bis(trifluoromethanesulfonate)
C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Ni+2]
InChI=1S/2CHF3O3S.Ni/c2*2-1(3,4)8(5,6)7;/h2*(H,5,6,7);/q;;+2/p-2
KVRSDIJOUNNFMZ-UHFFFAOYSA-L
C2F6NiO6S2
356.84
355.839391
null
131
145
0
0
12
0
17
null
null
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
1
1
0
1
TRIETHYL PHOSPHONOACETATE-13C2
100940-60-1
10,911,236
ethyl 2-diethoxyphosphorylacetate
CCO[13C](=O)[13CH2]P(=O)(OCC)OCC
InChI=1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3/i7+1,8+1
GGUBFICZYGKNTD-BFGUONQLSA-N
C8H17O5P
226.18
226.08807
0.5
61.8
206
0
0
5
8
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-HEXADECANE-D34
015716-08-2
12,302,799
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tetratriacontadeuteriohexadecane
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2,16D2
DCAYPVUWAIABOU-BMDGSOBCSA-N
C16H34
260.65
260.47946
8.3
0
92
0
0
0
13
16
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
ASB-14
216667-08-2
4,046,965
3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]propane-1-sulfonate
CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)
UTSXERRKRAEDOV-UHFFFAOYSA-N
C22H46N2O4S
434.7
434.317829
5.4
94.7
488
0
1
4
19
29
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-BOC-IMINODIACETIC ACID
056074-20-5
2,755,971
2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CC(C)(C)OC(=O)N(CC(=O)O)CC(=O)O
InChI=1S/C9H15NO6/c1-9(2,3)16-8(15)10(4-6(11)12)5-7(13)14/h4-5H2,1-3H3,(H,11,12)(H,13,14)
QPGIJQUTGABQLQ-UHFFFAOYSA-N
C9H15NO6
233.22
233.089937
0.3
104
277
0
2
6
6
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
4-OXO-2-PENTENOIC ACID
004743-82-2
5,363,652
(E)-4-oxopent-2-enoic acid
CC(=O)/C=C/C(=O)O
InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2+
XGTKSWVCNVUVHG-NSCUHMNNSA-N
C5H6O3
114.1
114.031694
-0.3
54.4
135
0
1
3
2
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N,N,N',N'-TETRABUTYLMALONAMIDE
014287-98-0
3,494,509
N,N,N',N'-tetrabutylpropanediamide
CCCCN(CCCC)C(=O)CC(=O)N(CCCC)CCCC
InChI=1S/C19H38N2O2/c1-5-9-13-20(14-10-6-2)18(22)17-19(23)21(15-11-7-3)16-12-8-4/h5-17H2,1-4H3
QTVRIQFMPJRJAK-UHFFFAOYSA-N
C19H38N2O2
326.5
326.293329
4.4
40.6
272
0
0
2
14
23
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
N,N,N',N'-TETRAPENTYLMALONAMIDE
1560797-76-3
44,630,524
N,N,N',N'-tetrapentylpropanediamide
CCCCCN(CCCCC)C(=O)CC(=O)N(CCCCC)CCCCC
InChI=1S/C23H46N2O2/c1-5-9-13-17-24(18-14-10-6-2)22(26)21-23(27)25(19-15-11-7-3)20-16-12-8-4/h5-21H2,1-4H3
SLCSFXNOZDNIFH-UHFFFAOYSA-N
C23H46N2O2
382.6
382.355929
6.5
40.6
317
0
0
2
18
27
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
(3-CARBOXYPROPYL)TRIMETHYLAMMONIUM CHLORIDE
006249-56-5
22,620
3-carboxypropyl(trimethyl)azanium chloride
C[N+](C)(C)CCCC(=O)O.[Cl-]
InChI=1S/C7H15NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-6H2,1-3H3;1H
GNRKTORAJTTYIW-UHFFFAOYSA-N
C7H16ClNO2
181.66
181.086956
null
37.3
115
0
1
3
4
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
6-HYDROXYHEXANAL
034067-76-0
190,319
6-hydroxyhexanal
C(CCC=O)CCO
InChI=1S/C6H12O2/c7-5-3-1-2-4-6-8/h5,8H,1-4,6H2
FPFTWHJPEMPAGE-UHFFFAOYSA-N
C6H12O2
116.16
116.08373
0
37.3
52
0
1
2
5
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
NEODYMIUM(III) TRIFLUOROMETHANESULFONATE
034622-08-7
2,733,937
neodymium(3+);tris(trifluoromethanesulfonate)
C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Nd+3]
InChI=1S/3CHF3O3S.Nd/c3*2-1(3,4)8(5,6)7;/h3*(H,5,6,7);/q;;;+3/p-3
WYRSPTDNOIZOGA-UHFFFAOYSA-K
C3F9NdO9S3
591.5
588.7638
null
197
145
0
0
18
0
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N,N,N',N'-TETRAMETHYLMALONAMIDE
007313-22-6
10,975,767
N,N,N',N'-tetramethylpropanediamide
CN(C)C(=O)CC(=O)N(C)C
InChI=1S/C7H14N2O2/c1-8(2)6(10)5-7(11)9(3)4/h5H2,1-4H3
AOXCXILUIVQCHH-UHFFFAOYSA-N
C7H14N2O2
158.2
158.105528
-0.6
40.6
146
0
0
2
2
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
3-((DIMETHYLSILYL)OXY)-1,1,3,5,5-PENTAMETHYLTRISILOXANE
017082-46-1
11,032,875
null
C[Si](C)O[Si](C)(O[Si](C)C)O[Si](C)C
InChI=1S/C7H21O3Si4/c1-11(2)8-14(7,9-12(3)4)10-13(5)6/h1-7H3
BGISVIDNIBCUTN-UHFFFAOYSA-N
C7H21O3Si4
265.58
265.056776
null
27.7
136
0
0
3
6
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
NEODYMIUM(III) BROMIDE HYDRATE
029843-90-1
57,376,867
neodymium(3+);tribromide;hydrate
O.[Br-].[Br-].[Br-].[Nd+3]
InChI=1S/3BrH.Nd.H2O/h3*1H;;1H2/q;;;+3;/p-3
SFCFUTJPVPUQMY-UHFFFAOYSA-K
Br3H2NdO
401.97
398.67126
null
1
0
0
1
4
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHYLENE GLYCOL-BIS(B-AMINOETHYL ETHER)- N,N,N',N'-TETRAACETIC ACID TETRASODIUM SALT
013368-13-3
16,219,327
tetrasodium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]ethoxy]ethoxy]ethyl-(carboxylatomethyl)amino]acetate
C(COCCOCCN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChI=1S/C14H24N2O10.4Na/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24;;;;/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);;;;/q;4*+1/p-4
BAOGCDPNNOBWQZ-UHFFFAOYSA-J
C14H20N2Na4O10
468.27
468.070872
null
185
375
0
0
12
13
30
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-(TERT-BUTOXYCARBONYL)-L-TERT-LEUCINE
062965-35-9
2,734,668
(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CC(C)(C)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)/t7-/m1/s1
LRFZIPCTFBPFLX-SSDOTTSWSA-N
C11H21NO4
231.29
231.147058
2.3
75.6
273
0
2
4
5
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,2,3,3,4,4,5,5,6,6,7,7-DODECAFLUORO-1,8-OCTANEDIOL
090177-96-1
3,820,533
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol
C(C(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI=1S/C8H6F12O2/c9-3(10,1-21)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2-22/h21-22H,1-2H2
XZJPYETUABEQFI-UHFFFAOYSA-N
C8H6F12O2
362.11
362.017617
2.8
40.5
366
0
2
14
7
22
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1H,1H,12H,12H-PERFLUORO-1,12-DODECANEDIOL
183162-43-8
2,776,100
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecane-1,12-diol
C(C(C(C(C(C(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI=1S/C12H6F20O2/c13-3(14,1-33)5(17,18)7(21,22)9(25,26)11(29,30)12(31,32)10(27,28)8(23,24)6(19,20)4(15,16)2-34/h33-34H,1-2H2
MBKZIVRAOJBYDI-UHFFFAOYSA-N
C12H6F20O2
562.14
562.004843
5.6
40.5
678
0
2
22
11
34
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DECANE-1,9-DIOL
003208-05-7
10,910,076
decane-1,9-diol
CC(CCCCCCCCO)O
InChI=1S/C10H22O2/c1-10(12)8-6-4-2-3-5-7-9-11/h10-12H,2-9H2,1H3
BRBMYNGGGPTKKL-UHFFFAOYSA-N
C10H22O2
174.28
174.16198
2.4
40.5
83
0
2
2
8
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PRASEODYMIUM(III) TRIFLUOROMETHANESULFONATE
052093-27-3
9,894,708
praseodymium(3+);tris(trifluoromethanesulfonate)
C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Pr+3]
InChI=1S/3CHF3O3S.Pr/c3*2-1(3,4)8(5,6)7;/h3*(H,5,6,7);/q;;;+3/p-3
ROUBZIWQWFQCHU-UHFFFAOYSA-K
C3F9O9PrS3
588.1
587.76373
null
197
145
0
0
18
0
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAETHYLAMMONIUM HEXAFLUOROPHOSPHATE
000429-07-2
9,885
tetraethylazanium hexafluorophosphate
CC[N+](CC)(CC)CC.F[P-](F)(F)(F)(F)F
InChI=1S/C8H20N.F6P/c1-5-9(6-2,7-3)8-4;1-7(2,3,4,5)6/h5-8H2,1-4H3;/q+1;-1
KLKUOIXSIDDDCN-UHFFFAOYSA-N
C8H20F6NP
275.22
275.123756
null
0
110
0
0
7
4
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
6-AMINOCAPROIC ACID DIMER
002014-58-6
895
6-(6-aminohexanoylamino)hexanoic acid
C(CCC(=O)NCCCCCC(=O)O)CCN
InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)
IWENLYKHSZCPRD-UHFFFAOYSA-N
C12H24N2O3
244.33
244.178693
-2.1
92.4
220
0
3
4
11
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
8-AMINOOCTANOIC ACID
001002-57-9
66,085
8-aminooctanoic acid
C(CCCC(=O)O)CCCN
InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
UQXNEWQGGVUVQA-UHFFFAOYSA-N
C8H17NO2
159.23
159.125929
-2.6
63.3
104
0
2
3
7
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(R)-2,3-DIAMINOPROPANOIC ACID MONOHYDROCHLORIDE
006018-56-0
16,218,517
(2R)-2,3-diaminopropanoic acid;hydrochloride
C([C@H](C(=O)O)N)N.Cl
InChI=1S/C3H8N2O2.ClH/c4-1-2(5)3(6)7;/h2H,1,4-5H2,(H,6,7);1H/t2-;/m1./s1
SKWCZPYWFRTSDD-HSHFZTNMSA-N
C3H9ClN2O2
140.57
140.035255
null
89.3
73
0
4
4
2
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
4,4'-DITHIODIBUTYRIC ACID
002906-60-7
76,196
4-(3-carboxypropyldisulfanyl)butanoic acid
C(CC(=O)O)CSSCCCC(=O)O
InChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)
YYSCJLLOWOUSHH-UHFFFAOYSA-N
C8H14O4S2
238.3
238.033351
0.6
125
164
0
2
6
9
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIMETHYLCARBAMIC ACID COMPD. WITH N-METHYLMETHANAMINE (1:1)
004137-10-4
165,187
dimethylcarbamic acid;N-methylmethanamine
CNC.CN(C)C(=O)O
InChI=1S/C3H7NO2.C2H7N/c1-4(2)3(5)6;1-3-2/h1-2H3,(H,5,6);3H,1-2H3
JIYXHCMRGZVYMA-UHFFFAOYSA-N
C5H14N2O2
134.18
134.105528
null
52.6
62
0
2
3
0
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N1-ACETYLSPERMINE TRIHYDROCHLORIDE
077928-70-2
16,211,018
N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;trihydrochloride
CC(=O)NCCCNCCCCNCCCN.Cl.Cl.Cl
InChI=1S/C12H28N4O.3ClH/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13;;;/h14-15H,2-11,13H2,1H3,(H,16,17);3*1H
QQSPUTBJDXPUCR-UHFFFAOYSA-N
C12H31Cl3N4O
353.8
352.156345
null
79.2
176
0
7
4
12
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HOLMIUM(III) TRIFLUOROMETHANESULFONATE
139177-63-2
16,212,763
holmium;trifluoromethanesulfonic acid
C(F)(F)(F)S(=O)(=O)O.[Ho]
InChI=1S/CHF3O3S.Ho/c2-1(3,4)8(5,6)7;/h(H,5,6,7);
BGVUVBIFPBJZEI-UHFFFAOYSA-N
CHF3HoO3S
315.01
314.890179
null
62.8
158
0
1
6
0
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LUTETIUM(III) TRIFLUOROMETHANESULFONATE
126857-69-0
11,227,396
lutetium(3+);tris(trifluoromethanesulfonate)
C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Lu+3]
InChI=1S/3CHF3O3S.Lu/c3*2-1(3,4)8(5,6)7;/h3*(H,5,6,7);/q;;;+3/p-3
NRMNRSCGHRWJAK-UHFFFAOYSA-K
C3F9LuO9S3
622.2
621.79685
null
197
145
0
0
18
0
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
6-(6-(6-AMINOHEXANAMIDO)HEXANAMIDO)HEXANOIC ACID
005776-78-3
9,543,385
6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoic acid
C(CCC(=O)NCCCCCC(=O)NCCCCCC(=O)O)CCN
InChI=1S/C18H35N3O4/c19-13-7-1-4-10-16(22)20-14-8-2-5-11-17(23)21-15-9-3-6-12-18(24)25/h1-15,19H2,(H,20,22)(H,21,23)(H,24,25)
JOIUZBTWMAYEQW-UHFFFAOYSA-N
C18H35N3O4
357.5
357.262757
-1.8
122
375
0
4
5
17
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
5-AMINO-3-HYDROXYPENTANOIC ACID HYDROCHLORIDE
069619-19-8
132,585,324
5-amino-3-hydroxypentanoic acid;hydrochloride
C(CN)C(CC(=O)O)O.Cl
InChI=1S/C5H11NO3.ClH/c6-2-1-4(7)3-5(8)9;/h4,7H,1-3,6H2,(H,8,9);1H
PAGAVBSDHJVQNC-UHFFFAOYSA-N
C5H12ClNO3
169.61
169.050571
null
83.6
94
0
4
4
4
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
9-AMINONONANOIC ACID
001120-12-3
136,877
9-aminononanoic acid
C(CCCCN)CCCC(=O)O
InChI=1S/C9H19NO2/c10-8-6-4-2-1-3-5-7-9(11)12/h1-8,10H2,(H,11,12)
VWPQCOZMXULHDM-UHFFFAOYSA-N
C9H19NO2
173.25
173.141579
-2.1
63.3
115
0
2
3
8
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
CIS-1,4-DIACETOXY-2-BUTENE
025260-60-0
643,799
[(Z)-4-acetyloxybut-2-enyl] acetate
CC(=O)OC/C=C\COC(=O)C
InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3-
VZUAUHWZIKOMFC-ARJAWSKDSA-N
C8H12O4
172.18
172.073559
0.3
52.6
163
0
0
4
6
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N2-ACETYL-L-ASPARAGINE
004033-40-3
99,715
(2S)-2-acetamido-4-amino-4-oxobutanoic acid
CC(=O)N[C@@H](CC(=O)N)C(=O)O
InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1
HXFOXFJUNFFYMO-BYPYZUCNSA-N
C6H10N2O4
174.15
174.064057
-1.8
109
214
0
3
4
4
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
5-CHLOROVALERIC ACID
001119-46-6
14,244
5-chloropentanoic acid
C(CCCl)CC(=O)O
InChI=1S/C5H9ClO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)
YSXDKDWNIPOSMF-UHFFFAOYSA-N
C5H9ClO2
136.58
136.029107
1.2
37.3
72
0
1
2
4
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
L-2-AMINOADIPIC ACID
001118-90-7
92,136
(2S)-2-aminohexanedioic acid
C(C[C@@H](C(=O)O)N)CC(=O)O
InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
OYIFNHCXNCRBQI-BYPYZUCNSA-N
C6H11NO4
161.16
161.068808
-3.1
101
157
0
3
5
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CARBOMETHOXYFORMAMIDINE HYDROCHLORIDE
060189-97-1
11,171,010
methyl 2-amino-2-iminoacetate;hydrochloride
COC(=O)C(=N)N.Cl
InChI=1S/C3H6N2O2.ClH/c1-7-3(6)2(4)5;/h1H3,(H3,4,5);1H
YPQCCPFTUFSOSU-UHFFFAOYSA-N
C3H7ClN2O2
138.55
138.019605
null
76.2
99
0
3
3
2
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
4-[(TERT-BUTOXYCARBONYL)AMINO]BUTANOIC ACID
057294-38-9
294,894
4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CC(C)(C)OC(=O)NCCCC(=O)O
InChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)
HIDJWBGOQFTDLU-UHFFFAOYSA-N
C9H17NO4
203.24
203.115758
0.8
75.6
207
0
2
4
6
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BOC-5-AVA-OH
027219-07-4
545,848
5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CC(C)(C)OC(=O)NCCCCC(=O)O
InChI=1S/C10H19NO4/c1-10(2,3)15-9(14)11-7-5-4-6-8(12)13/h4-7H2,1-3H3,(H,11,14)(H,12,13)
GFMRZAMDGJIWRB-UHFFFAOYSA-N
C10H19NO4
217.26
217.131408
1.1
75.6
220
0
2
4
7
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
COPPER ZINC IRON OXIDE
228402-49-1
92,024,400
copper;iron;zinc;tetrahydrate
O.O.O.O.[Fe].[Fe].[Cu].[Zn]
InChI=1S/Cu.2Fe.4H2O.Zn/h;;;4*1H2;
GQMXTAZKLYTZOE-UHFFFAOYSA-N
CuFe2H8O4Zn
312.7
310.77087
null
4
14
0
4
4
0
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
9-DECENOIC ACID
014436-32-9
61,743
dec-9-enoic acid
C=CCCCCCCCC(=O)O
InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)
KHAVLLBUVKBTBG-UHFFFAOYSA-N
C10H18O2
170.25
170.13068
3.3
37.3
130
0
1
2
8
12
null
269.00 to 271.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1H,1H,8H,8H-OCTAFLUORO-3,6-DIOXAOCTANE-1,8-DIOL
129301-42-4
2,778,710
2-[2-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethanol
C(C(OC(C(OC(CO)(F)F)(F)F)(F)F)(F)F)O
InChI=1S/C6H6F8O4/c7-3(8,1-15)17-5(11,12)6(13,14)18-4(9,10)2-16/h15-16H,1-2H2
CWIAFBQLWOMNFY-UHFFFAOYSA-N
C6H6F8O4
294.1
294.013834
1.6
58.9
253
0
2
12
7
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIS(1,1,1,3,3,3-HEXAFLUORO-2-PROPYL) PHOSPHITE
066470-81-3
333,376
tris(1,1,1,3,3,3-hexafluoropropan-2-yl) phosphite
C(C(F)(F)F)(C(F)(F)F)OP(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
InChI=1S/C9H3F18O3P/c10-4(11,12)1(5(13,14)15)28-31(29-2(6(16,17)18)7(19,20)21)30-3(8(22,23)24)9(25,26)27/h1-3H
MJOVEPJSFHDSOJ-UHFFFAOYSA-N
C9H3F18O3P
532.06
531.953238
7
27.7
444
0
0
21
6
31
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(S)-(-)-4-AMINO-2-HYDROXYBUTYRIC ACID
040371-51-5
2,733,929
(2S)-4-amino-2-hydroxybutanoic acid
C(CN)[C@@H](C(=O)O)O
InChI=1S/C4H9NO3/c5-2-1-3(6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
IVUOMFWNDGNLBJ-VKHMYHEASA-N
C4H9NO3
119.12
119.058243
-3.7
83.6
83
0
3
4
3
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,4-DIAMINO-2-BUTANONE DIHYDROCHLORIDE
003660-09-1
13,205,655
1,4-diaminobutan-2-one;dihydrochloride
C(CN)C(=O)CN.Cl.Cl
InChI=1S/C4H10N2O.2ClH/c5-2-1-4(7)3-6;;/h1-3,5-6H2;2*1H
HDRKYQXFDHZZOW-UHFFFAOYSA-N
C4H12Cl2N2O
175.05
174.032668
null
69.1
62
0
4
3
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
4-(TERT-BUTOXY)-4-OXOBUTANOIC ACID
015026-17-2
4,139,107
4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CC(C)(C)OC(=O)CCC(=O)O
InChI=1S/C8H14O4/c1-8(2,3)12-7(11)5-4-6(9)10/h4-5H2,1-3H3,(H,9,10)
PCOCFIOYWNCGBM-UHFFFAOYSA-N
C8H14O4
174.19
174.089209
0.5
63.6
178
0
1
4
5
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEXADECAFLUORODECANEDIOIC ACID
000307-78-8
2,733,269
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecanedioic acid
C(=O)(C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI=1S/C10H2F16O4/c11-3(12,1(27)28)5(15,16)7(19,20)9(23,24)10(25,26)8(21,22)6(17,18)4(13,14)2(29)30/h(H,27,28)(H,29,30)
YPCSMEGZIYWAAZ-UHFFFAOYSA-N
C10H2F16O4
490.09
489.969759
4.7
74.6
651
0
2
20
9
30
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DODECANOHYDRAZIDE
005399-22-4
219,621
dodecanehydrazide
CCCCCCCCCCCC(=O)NN
InChI=1S/C12H26N2O/c1-2-3-4-5-6-7-8-9-10-11-12(15)14-13/h2-11,13H2,1H3,(H,14,15)
YTQHSQQSLTYMSL-UHFFFAOYSA-N
C12H26N2O
214.35
214.204514
3.2
55.1
149
0
2
2
10
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHYL HYDROGEN SEBACATE
000818-88-2
69,957
10-methoxy-10-oxodecanoic acid
COC(=O)CCCCCCCCC(=O)O
InChI=1S/C11H20O4/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13)
OSYQOBUUFRGFNG-UHFFFAOYSA-N
C11H20O4
216.27
216.136159
2.4
63.6
189
0
1
4
10
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
SUBERIC ACID MONOMETHYL ESTER
003946-32-5
554,191
8-methoxy-8-oxooctanoic acid
COC(=O)CCCCCCC(=O)O
InChI=1S/C9H16O4/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3,(H,10,11)
KOVPXZDUVJGGFU-UHFFFAOYSA-N
C9H16O4
188.22
188.104859
1.8
63.6
165
0
1
4
8
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,2,3,3,4,4,5,5,6,6,7,7-DODECAFLUOROHEPTYL ACRYLATE
002993-85-3
76,340
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl prop-2-enoate
C=CC(=O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C10H6F12O2/c1-2-4(23)24-3-6(13,14)8(17,18)10(21,22)9(19,20)7(15,16)5(11)12/h2,5H,1,3H2
QJEJDNMGOWJONG-UHFFFAOYSA-N
C10H6F12O2
386.13
386.017617
4.9
26.3
484
0
0
14
9
24
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PROPENOIC ACID, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-PENTADECAFLUOROOCTYL ESTER
000307-98-2
67,551
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl prop-2-enoate
C=CC(=O)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C11H5F15O2/c1-2-4(27)28-3-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H,1,3H2
YSQGYEYXKXGAQA-UHFFFAOYSA-N
C11H5F15O2
454.13
454.005002
5.8
26.3
604
0
0
17
9
28
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
12-METHOXY-12-OXODODECANOIC ACID
003903-40-0
231,998
12-methoxy-12-oxododecanoic acid
COC(=O)CCCCCCCCCCC(=O)O
InChI=1S/C13H24O4/c1-17-13(16)11-9-7-5-3-2-4-6-8-10-12(14)15/h2-11H2,1H3,(H,14,15)
REGGDLIBDASKGE-UHFFFAOYSA-N
C13H24O4
244.33
244.167459
3.5
63.6
213
0
1
4
12
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N,N,N',N'-TETRAETHYLMALONAMIDE
033931-42-9
551,770
N,N,N',N'-tetraethylpropanediamide
CCN(CC)C(=O)CC(=O)N(CC)CC
InChI=1S/C11H22N2O2/c1-5-12(6-2)10(14)9-11(15)13(7-3)8-4/h5-9H2,1-4H3
RTHWPWJSSJEQNU-UHFFFAOYSA-N
C11H22N2O2
214.3
214.168128
0.8
40.6
187
0
0
2
6
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
SAMARIUM (III) BROMIDE
013517-12-9
71,310,123
tribromosamarium;hexahydrate
O.O.O.O.O.O.Br[Sm](Br)Br
InChI=1S/3BrH.6H2O.Sm/h3*1H;6*1H2;/q;;;;;;;;;+3/p-3
LXJDCZVUWJNXRL-UHFFFAOYSA-K
Br3H12O6Sm
498.2
498.73609
null
6
8
0
6
6
0
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PROPENOIC ACID, 2-BROMOETHYL ESTER
004823-47-6
20,963
2-bromoethyl prop-2-enoate
C=CC(=O)OCCBr
InChI=1S/C5H7BrO2/c1-2-5(7)8-4-3-6/h2H,1,3-4H2
CDZAAIHWZYWBSS-UHFFFAOYSA-N
C5H7BrO2
179.01
177.96294
1.2
26.3
90
0
0
2
4
8
null
311 to 316 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-BROMO-2-IODOETHANE
000590-16-9
68,531
1-bromo-2-iodoethane
C(CI)Br
InChI=1S/C2H4BrI/c3-1-2-4/h1-2H2
HKQCJJOXYWQRFN-UHFFFAOYSA-N
C2H4BrI
234.86
233.85411
2.1
0
10
0
0
0
1
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POTASSIUM (BROMOMETHYL)TRIFLUOROBORATE(POTASSIUM (BROMOMETHYL)TRIFLUOROBORATE)
888711-44-2
23,690,312
potassium bromomethyl(trifluoro)boranuide
[B-](CBr)(F)(F)F.[K+]
InChI=1S/CH2BBrF3.K/c3-1-2(4,5)6;/h1H2;/q-1;+1
AZDFPIRYUOCVCJ-UHFFFAOYSA-N
CH2BBrF3K
200.84
199.90221
null
0
44
0
0
4
0
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3,3'-OXYDI(PROPYLENE GLYCOL)
000627-82-7
42,953
3-(2,3-dihydroxypropoxy)propane-1,2-diol
C(C(COCC(CO)O)O)O
InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2
GPLRAVKSCUXZTP-UHFFFAOYSA-N
C6H14O5
166.17
166.084124
-2.5
90.2
77
0
4
5
6
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CERIUM(III) ACETYLACETONATE HYDRATE
206996-61-4
16,212,434
cerium;tris((Z)-4-hydroxypent-3-en-2-one);hydrate
C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.O.[Ce]
InChI=1S/3C5H8O2.Ce.H2O/c3*1-4(6)3-5(2)7;;/h3*3,6H,1-2H3;;1H2/b3*4-3-;;
AHGQVCBMBCKNFG-KJVLTGTBSA-N
C15H26CeO7
458.48
458.0733
null
113
380
0
4
7
3
23
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
1
0
0
1
2,2-BIS(2-AMINOETHOXY)PROPANE
127090-71-5
19,777,019
2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine
CC(C)(OCCN)OCCN
InChI=1S/C7H18N2O2/c1-7(2,10-5-3-8)11-6-4-9/h3-6,8-9H2,1-2H3
YDMYVTCIPQGGPB-UHFFFAOYSA-N
C7H18N2O2
162.23
162.136828
-1.2
70.5
86
0
2
4
6
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-(HYDROXYMETHYL)ACETAMIDE
000625-51-4
69,365
N-(hydroxymethyl)acetamide
CC(=O)NCO
InChI=1S/C3H7NO2/c1-3(6)4-2-5/h5H,2H2,1H3,(H,4,6)
HWJHZLJIIWOTGZ-UHFFFAOYSA-N
C3H7NO2
89.09
89.047678
-1
49.3
52
0
2
2
1
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,2,2-TRIFLUORO-N-(HYDROXYMETHYL)ACETAMIDE
050667-69-1
3,084,931
2,2,2-trifluoro-N-(hydroxymethyl)acetamide
C(NC(=O)C(F)(F)F)O
InChI=1S/C3H4F3NO2/c4-3(5,6)2(9)7-1-8/h8H,1H2,(H,7,9)
URUWXKFAEKTWKG-UHFFFAOYSA-N
C3H4F3NO2
143.06
143.019413
0.1
49.3
110
0
2
5
1
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GLYCINAMIDE HYDROCHLORIDE
001668-10-6
2,723,639
2-aminoacetamide;hydrochloride
C(C(=O)N)N.Cl
InChI=1S/C2H6N2O.ClH/c3-1-2(4)5;/h1,3H2,(H2,4,5);1H
WKNMKGVLOWGGOU-UHFFFAOYSA-N
C2H7ClN2O
110.54
110.024691
null
69.1
42
0
3
2
1
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DECANE-2,9-DIONE
016538-91-3
537,414
decane-2,9-dione
CC(=O)CCCCCCC(=O)C
InChI=1S/C10H18O2/c1-9(11)7-5-3-4-6-8-10(2)12/h3-8H2,1-2H3
YUMJAVUEKNJIQY-UHFFFAOYSA-N
C10H18O2
170.25
170.13068
1.3
34.1
132
0
0
2
7
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHANAMINIUM, N,N,N-TRIMETHYL-, IODIDE
000051-93-4
66,125
ethyl(trimethyl)azanium iodide
CC[N+](C)(C)C.[I-]
InChI=1S/C5H14N.HI/c1-5-6(2,3)4;/h5H2,1-4H3;1H/q+1;/p-1
ZPEBBUBSCOELHI-UHFFFAOYSA-M
C5H14IN
215.08
215.0171
null
0
33
0
0
1
1
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHANAMINIUM, 2-(ACETYLOXY)-N,N,N-TRIMETHYL-, BROMIDE
000066-23-9
65,551
2-acetyloxyethyl(trimethyl)azanium bromide
CC(=O)OCC[N+](C)(C)C.[Br-]
InChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
ZEHGKSPCAMLJDC-UHFFFAOYSA-M
C7H16BrNO2
226.11
225.03644
null
26.3
115
0
0
3
4
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GLYCINE, N-[IMINO(PHOSPHONOAMINO)METHYL]-N-METHYL-
000067-07-2
9,548,602
2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid
CN(CC(=O)O)/C(=N/P(=O)(O)O)/N
InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)
DRBBFCLWYRJSJZ-UHFFFAOYSA-N
C4H10N3O5P
211.11
211.035807
-2.6
136
271
0
4
6
4
13
null
449.1±47.0 °C at 760 mmHg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BUTANEDIOIC ACID, [(CARBOXYMETHYL)THIO]-
000099-68-3
97,922
2-(carboxymethylsulfanyl)butanedioic acid
C(C(C(=O)O)SCC(=O)O)C(=O)O
InChI=1S/C6H8O6S/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
JPHVSDWIWBDHOC-UHFFFAOYSA-N
C6H8O6S
208.19
208.004159
-0.4
137
225
0
3
7
6
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PENTANEDIOIC ACID, 3-OXO-, DIETHYL ESTER
000105-50-0
66,045
diethyl 3-oxopentanedioate
CCOC(=O)CC(=O)CC(=O)OCC
InChI=1S/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H3
ZSANYRMTSBBUCA-UHFFFAOYSA-N
C9H14O5
202.2
202.084124
0.7
69.7
199
0
0
5
8
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
6-OCTEN-1-OL, 3,7-DIMETHYL-, FORMATE
000105-85-1
7,778
3,7-dimethyloct-6-enyl formate
CC(CCC=C(C)C)CCOC=O
InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3
DZNVIZQPWLDQHI-UHFFFAOYSA-N
C11H20O2
184.27
184.14633
3.8
26.3
157
0
0
2
7
13
null
235.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
3,7-DIMETHYL-6-OCTEN-1-OL
000106-22-9
8,842
3,7-dimethyloct-6-en-1-ol
CC(CCC=C(C)C)CCO
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3
QMVPMAAFGQKVCJ-UHFFFAOYSA-N
C10H20O
156.26
156.151415
3.2
20.2
112
0
1
1
5
11
null
224 °C
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
2,6-OCTADIENAL, 3,7-DIMETHYL-, (Z)
000106-26-3
643,779
(2Z)-3,7-dimethylocta-2,6-dienal
CC(=CCC/C(=C\C=O)/C)C
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-
WTEVQBCEXWBHNA-YFHOEESVSA-N
C10H16O
152.23
152.120115
3
17.1
171
0
0
1
4
11
null
228.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
PENTANOIC ACID, 5-AMINO-4-OXO-
000106-60-5
137
5-amino-4-oxopentanoic acid
C(CC(=O)O)C(=O)CN
InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
ZGXJTSGNIOSYLO-UHFFFAOYSA-N
C5H9NO3
131.13
131.058243
-3.8
80.4
121
0
2
4
4
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
10-UNDECENOIC ACID, BUTYL ESTER
000109-42-2
61,027
butyl undec-10-enoate
CCCCOC(=O)CCCCCCCCC=C
InChI=1S/C15H28O2/c1-3-5-7-8-9-10-11-12-13-15(16)17-14-6-4-2/h3H,1,4-14H2,2H3
GRAORJFMGCQWRN-UHFFFAOYSA-N
C15H28O2
240.38
240.20893
5.5
26.3
187
0
0
2
13
17
null
249.00 to 254.00 °C. @ 756.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
CARBAMIC ACID, (2-AMINOETHYL)-
000109-58-0
32,412
2-aminoethylcarbamic acid
C(CNC(=O)O)N
InChI=1S/C3H8N2O2/c4-1-2-5-3(6)7/h5H,1-2,4H2,(H,6,7)
RLRHPCKWSXWKBG-UHFFFAOYSA-N
C3H8N2O2
104.11
104.058578
-3.6
75.4
64
0
3
3
2
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
2-METHYLUNDECANAL
000110-41-8
61,031
2-methylundecanal
CCCCCCCCCC(C)C=O
InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3
NFAVNWJJYQAGNB-UHFFFAOYSA-N
C12H24O
184.32
184.182715
4.9
17.1
110
0
0
1
9
13
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
DODECANOIC ACID, 2-BROMO-
000111-56-8
66,980
2-bromododecanoic acid
CCCCCCCCCCC(C(=O)O)Br
InChI=1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3,(H,14,15)
HXKXBCBZXXQPPD-UHFFFAOYSA-N
C12H23BrO2
279.21
278.08814
5.7
37.3
160
0
1
2
10
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DODECANE, 1-CHLORO-
000112-52-7
8,192
1-chlorododecane
CCCCCCCCCCCCCl
InChI=1S/C12H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3
YAYNEUUHHLGGAH-UHFFFAOYSA-N
C12H25Cl
204.78
204.164479
6.9
0
81
0
0
0
10
13
235 °F (NTP, 1992)
500 °F at 760 mmHg (NTP, 1992)
1
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
0
9-OCTADECENENITRILE, (Z)-
000112-91-4
6,420,241
(Z)-octadec-9-enenitrile
CCCCCCCC/C=C\CCCCCCCC#N
InChI=1S/C18H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-17H2,1H3/b10-9-
UIAMCVSNZQYIQS-KTKRTIGZSA-N
C18H33N
263.5
263.2613
7.1
23.8
233
0
0
1
14
19
null
null
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
1,2,3-PROPANETRICARBOXYLIC ACID, 2-HYDROXY-, TRISILVER(1+) SALT
000126-45-4
101,599
trisilver;2-hydroxypropane-1,2,3-tricarboxylate
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ag+].[Ag+].[Ag+]
InChI=1S/C6H8O7.3Ag/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3
QUTYHQJYVDNJJA-UHFFFAOYSA-K
C6H5Ag3O7
512.7
511.71847
null
141
211
0
1
7
2
16
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
DECANAMIDE, N,N-BIS(2-HYDROXYETHYL)-
000136-26-5
61,081
N,N-bis(2-hydroxyethyl)decanamide
CCCCCCCCCC(=O)N(CCO)CCO
InChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-14(18)15(10-12-16)11-13-17/h16-17H,2-13H2,1H3
BPXGKRUSMCVZAF-UHFFFAOYSA-N
C14H29NO3
259.38
259.214744
2.4
60.8
191
0
2
3
12
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
3,5,9-UNDECATRIEN-2-ONE, 6,10-DIMETHYL-
000141-10-6
1,757,003
(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one
CC(=CCC/C(=C/C=C/C(=O)C)/C)C
InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+
JXJIQCXXJGRKRJ-KOOBJXAQSA-N
C13H20O
192.3
192.151415
3.9
17.1
263
0
0
1
5
14
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
7-OCTEN-1-OL, 3,7-DIMETHYL-, ACETATE
000141-11-7
8,833
3,7-dimethyloct-7-enyl acetate
CC(CCCC(=C)C)CCOC(=O)C
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h11H,1,5-9H2,2-4H3
WNXJCQNXNOOMDJ-UHFFFAOYSA-N
C12H22O2
198.3
198.16198
4.1
26.3
185
0
0
2
8
14
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
CARBONODITHIOIC ACID, O-BUTYL ESTER, SODIUM SALT
000141-33-3
23,667,651
sodium butoxymethanedithioate
CCCCOC(=S)[S-].[Na+]
InChI=1S/C5H10OS2.Na/c1-2-3-4-6-5(7)8;/h2-4H2,1H3,(H,7,8);/q;+1/p-1
AAJRIJBGDLLRAE-UHFFFAOYSA-M
C5H9NaOS2
172.2
171.999252
null
42.3
77
0
0
3
4
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
OCTADECANOIC ACID, 2-BROMO-
000142-94-9
97,917
2-bromooctadecanoic acid
CCCCCCCCCCCCCCCCC(C(=O)O)Br
InChI=1S/C18H35BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17H,2-16H2,1H3,(H,20,21)
KRBFFJIZAKABSA-UHFFFAOYSA-N
C18H35BrO2
363.4
362.18204
8.9
37.3
231
0
1
2
16
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-OCTANAMINE, HYDROCHLORIDE
000142-95-0
67,346
octan-1-amine;hydrochloride
CCCCCCCCN.Cl
InChI=1S/C8H19N.ClH/c1-2-3-4-5-6-7-8-9;/h2-9H2,1H3;1H
PHFDTSRDEZEOHG-UHFFFAOYSA-N
C8H20ClN
165.7
165.128427
null
26
43
0
2
1
6
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0