Octanethiol

  • Identifiers

    CAS number
    111-88-6

    Molecular formula
    C8H18S

    SMILES
    CCCCCCCCS

    Retention indicies (RI)

    • DB5: 1128.0

  • Odor profile

    sulfurous 89.25%
    meaty 81.47%
    fatty 72.79%
    roasted 63.21%
    savory 61.74%
    vegetable 60.76%
    onion 48.23%
    alliaceous 46.42%
    burnt 42.23%
    garlic 41.49%

    Scent© AI

  • Properties

    XLogP3-AA
    4.4 Well soluble in BB, DEP, IPM

    Molecular weight
    146.3 g/mol

    Melting points

    • -57 °F (NIOSH, 2024)
    • -49.2 °C
    • Liquid molar volume = 0.174195 cu m/kmol; IG Heat of Formation = -1.7010X10+8 J/kmol; Heat Fusion at Melting Point = 2.4000X10+7 J/kmol
    • -49 °C
    • -57 °F

    Boiling points

    • 390 °F at 760 mmHg (NIOSH, 2024)
    • 199.1 °C at 760 mm Hg
    • 199 °C
    • 390 °F

    Flash points

    • 115 °F (NIOSH, 2024)
    • 69 °C
    • 156 °F (69 °C) (Open cup)
    • 69 °C o.c.
    • (oc) 115 °F

    Solubilities

    • Insoluble (NIOSH, 2024)
    • Soluble in ethanol; slightly soluble in carbon tetrachloride
    • Insoluble in water
    • Solubility in water: none
    • Insoluble

  • Synonyms

    • 1-OCTANETHIOL
    • Octane-1-thiol
    • 111-88-6
    • 1-Mercaptooctane
    • n-Octyl mercaptan
    • Octyl mercaptan
    • Octanethiol
    • Octylthiol
    • 1-Octylthiol
    • n-Octanethiol
    • Octylmercaptan
    • n-Octylthiol
    • n-Octylmercaptan
    • 1-Octyl mercaptan
    • n-Octanethiolate
    • 1-octylmercaptan
    • NSC 41903
    • 42GO2PA46L
    • DTXSID4026894
    • HSDB 5552
    • EINECS 203-918-1
    • NSC-41903
    • 1-OCTANETHIOL [HSDB]
    • AI3-06557
    • DTXCID506894
    • CHEBI:188351
    • EC 203-918-1
    • MFCD00004912
    • NSC-151955
    • 94805-33-1
    • octanthiol
    • UNII-42GO2PA46L
    • nOctanethiolate
    • nOctylmercaptan
    • 1Mercaptooctane
    • octane thiol
    • 1Octylthiol
    • Octane1thiol
    • nOctyl mercaptan
    • n-octyl thiol
    • Mercaptan C8
    • Octanethiol-(1)
    • n-oct-1-yl mercaptan
    • 1-OCTYL THIOL
    • SCHEMBL23406
    • 1-Octanethiol, >=98.5%
    • CHEMBL3182056
    • NSC41903
    • Tox21_201799
    • AKOS015897467
    • NCGC00249120-01
    • NCGC00259348-01
    • BP-20994
    • CAS-111-88-6
    • LS-13551
    • DB-021341
    • NS00005647
    • O0025
    • EN300-1289003
    • Q11883826
    • 203-918-1
1 4

Botanical

Name CAS Botanical Proportion
Couroupita guianensis flower (Brazil) Couroupita guainensis Auble., fam. Lecythidaceae 0.1%