CAS 20292-01-7 Hexyl mercaptoacetate (HCID 88471)

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Basic information

CAS: 20292-01-7
Standard SMILES: CCCCCCOC(=O)CS
InChIKey: HTTYRACTMYJREK-UHFFFAOYSA-N
Molecular formula: C8H16O2S
Average molar mass: 176.28 g/mol
Monoisotopic mass: 176.08710092

Names & identifiers

Preferred name: Hexyl mercaptoacetate
IUPAC: hexyl 2-sulfanylacetate
English name: HEXYL 2-MERCAPTOACETATE
Molecular formula: C8H16O2S
Molecular weight: 176.28

Names & synonyms

Hexyl mercaptoacetate20292-01-7Acetic acid, mercapto-, hexyl esterAcetic acid, 2-mercapto-, hexyl esterEINECS 243-696-3DTXSID4066591RefChem:788299DTXCID6036251243-696-3hexyl 2-sulfanylacetateHEXYL 2-MERCAPTOACETATEHEXYL2-MERCAPTOACETATE

Show more names

Hex-1-yl sulfanylacetateThioglycolic acid, hexyl esterThioglycollic acid hexyl esterMercaptoacetic acid hexyl esterHex-1-yl mercaptoacetate, Hex-1-yl 2-sulphanylethanoate

Hexyl sulfanylacetateHex-1-yl sulphanylacetatehexylthioglycolatehexyl thioglycolateHexyl sulfanylacetate #SCHEMBL198860SCHEMBL4679447MFCD00022089

Database identifiers

CAS: 20292-01-7
PubChem CID: 88471
DTXSID: DTXSID4066591
EC Number: 243-696-3
Nikkaji: J262.139H

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 27.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 11
Formal charge: 0
Complexity: 104

Physicochemical properties

Boiling point: 71 · 71-73 °C
Density: 0.989 · 0.989±0.06 g/cm3(Predicted)
pka: 8 · 8.00±0.10(Predicted)
EPA Substance Registry System: Acetic acid, mercapto-, hexyl ester (20292-01-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280-P271
Hazard Codes: Xi
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 2930909899 · 2930909899