CAS 114896-32-1 16-Sulfanylhexadecan-1-ol (HCID 3763246)

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Basic information

CAS: 114896-32-1
Standard SMILES: OCCCCCCCCCCCCCCCCS
InChIKey: GRUQGBJWKWOITP-UHFFFAOYSA-N
Molecular formula: C16H34OS
Average molar mass: 274.5 g/mol
Monoisotopic mass: 274.23303671

Names & identifiers

Preferred name: 16-Sulfanylhexadecan-1-ol
IUPAC: 16-sulfanylhexadecan-1-ol
English name: 16-MERCAPTO-1-HEXADECANOL
Molecular formula: C16H34OS
Molecular weight: 274.51

Names & synonyms

114896-32-116-sulfanylhexadecan-1-olDTXSID30396084RefChem:236670DTXCID3034694316-Mercapto-1-hexadecanol16-MERCAPTOHEXADECAN-1-OL1-Hexadecanol, 16-mercapto-MFCD037016871-Hexadecanol,16-mercapto-16-mercaptohexadecanol16-Mercaptohexadecan-1-o

Show more names

16-Mercaptohexadecan-l-olSCHEMBL944745SCHEMBL8850614GRUQGBJWKWOITP-UHFFFAOYSA-NPEA89632AKOS015856581BS-19312DB-180785

Database identifiers

CAS: 114896-32-1
PubChem CID: 3763246
DTXSID: DTXSID30396084
Nikkaji: J622.641H

Properties

Computed structural properties

XLogP: 6.7
Topological polar surface area: 21.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 15
Heavy atoms: 18
Formal charge: 0
Complexity: 139

Physicochemical properties

Boiling point: 382.4 · 382.4±15.0 °C(Predicted)
Density: 0.902 · 0.902±0.06 g/cm3(Predicted)
pka: 10.49 · 10.49±0.10(Predicted)
Hazard Codes: Xi
HazardClass: IRRITANT

Safety & regulation

Safety data

hazard_code: Xi
hazard_class: IRRITANT

Chemistry & industry

Applications

Uses16-Mercaptohexadecan-1-ol is a useful research chemical used in the formation and structural characterization of a self-consistent series of polyfunctional organic monolayers.