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Home> Hot Product Listed 2   > 2-Mercaptoethyl oleate
143558-00-3 structure

2-Mercaptoethyl oleate

Iupac Name:[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CAS No.:143558-00-3
Molecular Weight:529.786
Molecular Formula:C22H45N3O (isomer)
Names and Identifiers
Synonyms

(z)-9-octadecenoic acid 2-mercaptoethyl ester 2-mercaptoethyl (9z)-octadec-9-enoate 2-sulfanylethyl (9z)-octadec-9-enoate 9-octadecenoic acid (9z)-, 2-mercaptoethyl ester 9-octadecenoic acid (z)-, 2-mercaptoethyl ester 9-Octadecenoicacid (Z)-, 2-mercaptoethyl ester A832169 BDJ7C8GBWL DTXSID4028048 einecs 261-609-7 LS-168577 oleic acid 2-mercaptoethyl ester SCHEMBL465505 unii-bdj7c8gbwl ZINC59448532

Inchi
InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChkey
YXRDKMPIGHSVRX-OOJCLDBCSA-N
Canonical Smiles
CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C
Isomers Smiles
CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H](
[C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C
Properties
Density
1.643
Boiling Point
395.1°C at 760 mmHg
Flash Point
245.3°C
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:529.786g/mol
  • Molecular Formula:C22H45N3O
  • Compound Is Canonicalized:True
  • Exact Mass:529.401
  • Monoisotopic Mass:529.401
  • Complexity:898
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:59A^2
  • Heavy Atom Count:38
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/OAAAAAAAAAAAAAAAAAAAAeIAAAA8YMEAAAAAAGDAAAAAHgAACAAADzzhgAYCCAMABgCI ACDSCACAAAAAAAAIAAAIAAACEAIAgQAHQAAEAACQAAGQ0PIPgAAAAAAAAADQAAaAACAgAKAADAgA AA==
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