1-Hexanethiol

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  • 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

    pKa est.
    8.44 (weak base)

    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 est.
    38.64 ˚C

    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

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1462.81
    methanol 775.42
    isopropanol 1376.78
    water 0.08
    ethyl acetate 888.53
    n-propanol 1280.37
    acetone 1487.31
    n-butanol 1673.7
    acetonitrile 706.81
    DMF 708.46
    toluene 636.0
    isobutanol 902.07
    1,4-dioxane 1990.82
    methyl acetate 594.07
    THF 4140.39
    2-butanone 1106.33
    n-pentanol 924.84
    sec-butanol 1167.3
    n-hexane 963.06
    ethylene glycol 110.04
    NMP 581.11
    cyclohexane 1644.92
    DMSO 1423.77
    n-butyl acetate 2155.58
    n-octanol 608.85
    chloroform 2217.92
    n-propyl acetate 730.69
    acetic acid 583.43
    dichloromethane 1907.65
    cyclohexanone 1839.53
    propylene glycol 201.98
    isopropyl acetate 568.21
    DMAc 348.04
    2-ethoxyethanol 594.99
    isopentanol 1149.39
    n-heptane 2059.16
    ethyl formate 496.12
    1,2-dichloroethane 1208.41
    n-hexanol 2117.33
    2-methoxyethanol 980.36
    isobutyl acetate 459.76
    tetrachloromethane 633.01
    n-pentyl acetate 680.72
    transcutol 1851.27
    n-heptanol 721.52
    ethylbenzene 310.63
    MIBK 570.91
    2-propoxyethanol 1380.96
    tert-butanol 1432.58
    MTBE 1205.67
    2-butoxyethanol 695.47
    propionic acid 499.6
    o-xylene 296.75
    formic acid 66.55
    diethyl ether 1933.5
    m-xylene 349.53
    p-xylene 380.7
    chlorobenzene 641.79
    dimethyl carbonate 115.7
    n-octane 356.81
    formamide 101.51
    cyclopentanone 1656.64
    2-pentanone 1219.73
    anisole 398.35
    cyclopentyl methyl ether 1498.64
    gamma-butyrolactone 1135.43
    1-methoxy-2-propanol 838.84
    pyridine 1412.55
    3-pentanone 644.56
    furfural 740.43
    n-dodecane 136.73
    diethylene glycol 515.75
    diisopropyl ether 525.87
    tert-amyl alcohol 914.31
    acetylacetone 685.14
    n-hexadecane 157.83
    acetophenone 313.3
    methyl propionate 446.16
    isopentyl acetate 1325.0
    trichloroethylene 1467.17
    n-nonanol 497.5
    cyclohexanol 1310.69
    benzyl alcohol 317.55
    2-ethylhexanol 1376.84
    isooctanol 495.65
    dipropyl ether 2655.64
    1,2-dichlorobenzene 424.73
    ethyl lactate 174.78
    propylene carbonate 611.56
    n-methylformamide 306.47
    2-pentanol 1059.12
    n-pentane 992.55
    1-propoxy-2-propanol 1422.58
    1-methoxy-2-propyl acetate 731.05
    2-(2-methoxypropoxy) propanol 387.11
    mesitylene 228.84
    ε-caprolactone 1185.79
    p-cymene 414.61
    epichlorohydrin 1285.55
    1,1,1-trichloroethane 1206.74
    2-aminoethanol 280.65
    morpholine-4-carbaldehyde 676.18
    sulfolane 1006.13
    2,2,4-trimethylpentane 187.08
    2-methyltetrahydrofuran 2759.63
    n-hexyl acetate 741.26
    isooctane 178.08
    2-(2-butoxyethoxy)ethanol 656.24
    sec-butyl acetate 409.6
    tert-butyl acetate 548.24
    decalin 264.12
    glycerin 213.29
    diglyme 1271.1
    acrylic acid 288.65
    isopropyl myristate 314.94
    n-butyric acid 1178.69
    acetyl acetate 382.85
    di(2-ethylhexyl) phthalate 202.05
    ethyl propionate 448.7
    nitromethane 570.79
    1,2-diethoxyethane 1473.92
    benzonitrile 536.44
    trioctyl phosphate 196.97
    1-bromopropane 1823.01
    gamma-valerolactone 1324.54
    n-decanol 350.79
    triethyl phosphate 260.1
    4-methyl-2-pentanol 465.22
    propionitrile 835.03
    vinylene carbonate 438.33
    1,1,2-trichlorotrifluoroethane 581.63
    DMS 251.56
    cumene 186.55
    2-octanol 461.99
    2-hexanone 933.22
    octyl acetate 374.77
    limonene 900.96
    1,2-dimethoxyethane 1429.17
    ethyl orthosilicate 304.23
    tributyl phosphate 234.07
    diacetone alcohol 510.59
    N,N-dimethylaniline 246.78
    acrylonitrile 596.55
    aniline 534.12
    1,3-propanediol 559.54
    bromobenzene 724.64
    dibromomethane 1881.36
    1,1,2,2-tetrachloroethane 1166.32
    2-methyl-cyclohexyl acetate 568.18
    tetrabutyl urea 316.57
    diisobutyl methanol 659.26
    2-phenylethanol 513.15
    styrene 408.74
    dioctyl adipate 362.38
    dimethyl sulfate 149.44
    ethyl butyrate 1154.63
    methyl lactate 157.3
    butyl lactate 365.06
    diethyl carbonate 498.66
    propanediol butyl ether 445.73
    triethyl orthoformate 711.57
    p-tert-butyltoluene 373.81
    methyl 4-tert-butylbenzoate 275.78
    morpholine 2312.27
    tert-butylamine 1206.22
    n-dodecanol 274.31
    dimethoxymethane 683.57
    ethylene carbonate 457.04
    cyrene 248.27
    2-ethoxyethyl acetate 550.01
    2-ethylhexyl acetate 1095.64
    1,2,4-trichlorobenzene 426.99
    4-methylpyridine 1094.24
    dibutyl ether 1340.15
    2,6-dimethyl-4-heptanol 659.26
    DEF 728.91
    dimethyl isosorbide 617.34
    tetrachloroethylene 852.22
    eugenol 276.96
    triacetin 365.38
    span 80 547.36
    1,4-butanediol 197.7
    1,1-dichloroethane 1428.88
    2-methyl-1-pentanol 647.29
    methyl formate 214.87
    2-methyl-1-butanol 942.62
    n-decane 296.57
    butyronitrile 1499.14
    3,7-dimethyl-1-octanol 548.08
    1-chlorooctane 542.25
    1-chlorotetradecane 192.02
    n-nonane 362.14
    undecane 188.36
    tert-butylcyclohexane 223.83
    cyclooctane 481.19
    cyclopentanol 1258.29
    tetrahydropyran 3673.5
    tert-amyl methyl ether 735.55
    2,5,8-trioxanonane 727.03
    1-hexene 1691.55
    2-isopropoxyethanol 452.91
    2,2,2-trifluoroethanol 90.55
    methyl butyrate 690.52

    Scent© AI

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