1-Hexanethiol

Overview IFRA Request a quote

  • Identifiers

    CAS number
    111-31-9

    Molecular formula
    C6H14S

    SMILES
    CCCCCCS

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    sulfurous 89.4%
    meaty 81.34%
    fatty 69.14%
    vegetable 67.04%
    roasted 66.27%
    savory 64.0%
    onion 57.92%
    alliaceous 54.26%
    garlic 50.48%
    burnt 43.41%

    Scent© AI

    Odor threshold>

    • Odor Threshold Low: 2.44 [ppm]

  • Properties

    XLogP3-AA
    3.3 Well soluble in BB, DEP, IAA

    Molecular weight
    118.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • -113 °F (NIOSH, 2024)
    • -81 °C
    • -113 °F

    Boiling point

    • 304 °F at 760 mmHg (NIOSH, 2024)
    • 150.00 to 154.00 °C. @ 760.00 mm Hg
    • 151 °C
    • 304 °F

    Flash point expt.

    • 68 °F (NIOSH, 2024)
    • 20 °C
    • 30 °C
    • 68 °F

    Solubility expt.

    • Insoluble (NIOSH, 2024)
    • Solubility in water: none
    • soluble in oil and alcohol
    • Insoluble

  • Synonyms

    • 1-HEXANETHIOL
    • Hexane-1-thiol
    • Hexyl mercaptan
    • 111-31-9
    • Hexanethiol
    • n-Hexyl mercaptan
    • 1-Mercaptohexane
    • n-Hexanethiol
    • n-Hexylmercaptan
    • 1-Hexylthiol
    • Hexylthiol
    • n-Hexylthiol
    • Hexan-1-thiol
    • Mercaptan C6
    • USAF EK-4628
    • EINECS 203-857-0
    • UNII-1KH2129A0Q
    • BRN 1731295
    • DTXSID0051574
    • 1KH2129A0Q
    • 1-HEXANETHIOL [FHFI]
    • CHEMBL153339
    • DTXCID4030126
    • FEMA NO. 3842
    • FEMA 3842
    • 4-01-00-01705 (Beilstein Handbook Reference)
    • 1-Hexyl mercaptan
    • MFCD00004909
    • hexanthiol
    • 1hexanethiol
    • 1Mercaptohexane
    • 1Hexylthiol
    • nHexyl mercaptan
    • NSC 99106
    • 1-Hexanethiol, 95%
    • 1-Hexanethiol, >=95%
    • SCHEMBL22331
    • 1-Hexanethiol, 99% (GC)
    • CHEBI:169314
    • 1-Hexanethiol, analytical standard
    • NSC99106
    • Tox21_303860
    • BDBM50095999
    • NSC-99106
    • AKOS015897424
    • FS-4087
    • NCGC00357125-01
    • CAS-111-31-9
    • DB-003180
    • H0103
    • NS00021518
    • EN300-267737
    • A802340
    • Q10334930
1 4

IFRA Standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction