2-Hexanethiol

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  • Identifiers

    CAS number
    1679-06-7

    Molecular formula
    C6H14S

    SMILES
    CCCCC(C)S

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 87.24%
    Meaty 74.49%
    Roasted 60.83%
    Savory 58.51%
    Onion 57.65%
    Tropical 57.01%
    Fruity 53.27%
    Vegetable 50.12%
    Fatty 49.11%
    Alliaceous 45.08%

     

    Flavor
    Sulfurous 62.29%
    Onion 55.64%
    Meaty 49.89%
    Sulfury 47.49%
    Fishy 37.5%
    Garlic 36.21%
    Gassy 34.29%
    Vegetable 30.77%
    Burnt 30.41%
    Ammoniacal 29.62%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    10.35 (weak base)

    Molecular weight
    118.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    136°C

    Flash point

    • 23.94 ˚C est.

  • Synonyms

    • 2-Hexanethiol
    • 1679-06-7
    • 2-hexylmercaptan
    • 2-Hexylthiol
    • C99TVL98TD
    • Fema No. 4782, 2-
    • UNII-C99TVL98TD
    • DTXSID00333966
    • RefChem:87277
    • (+-)-2-HEXANETHIOL
    • DTXCID40285056
    • ABNPJVOPTXYSQW-UHFFFAOYSA-N
    • hexane-2-thiol
    • 1-Methylpentyl hydrosulfide
    • (+/-)-2-Hexanethiol
    • SCHEMBL24466
    • SCHEMBL24467
    • 1-Methylpentyl hydrosulfide #
    • SCHEMBL2351743
    • SCHEMBL2799680
    • SCHEMBL8002951
    • SCHEMBL8011703
    • SCHEMBL8017556
    • SCHEMBL9021301
    • SCHEMBL9021343
    • SCHEMBL9021953
    • EN300-1288887
    • 1679-06-7

  • Applications

    2-Hexanethiol (CAS 1679-06-7) is a six-carbon thioalcohol with a distinctive odor, used in several real-world applications: as an odor/fragrance ingredient in perfumery and flavor formulations; as a fragrance ingredient in cosmetics and personal care products; evaluated for household products such as cleaners and deodorizing formulations to impart scent; serves as an industrial chemical intermediate for the synthesis of sulfur-containing compounds; can act as a crosslinking or formulation aid in polymer and adhesive systems (for example thiol-epoxy curing); and can form self-assembled monolayers on metal surfaces (e.g., gold) to support sensor development and surface electronics. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 273.09
    methanol 162.03
    isopropanol 325.41
    water 0.07
    ethyl acetate 267.0
    n-propanol 297.25
    acetone 392.12
    n-butanol 381.65
    acetonitrile 149.55
    DMF 226.86
    toluene 212.32
    isobutanol 271.35
    1,4-dioxane 489.03
    methyl acetate 217.91
    THF 1083.18
    2-butanone 397.79
    n-pentanol 264.09
    sec-butanol 372.92
    n-hexane 267.01
    ethylene glycol 37.15
    NMP 290.63
    cyclohexane 284.02
    DMSO 333.13
    n-butyl acetate 614.12
    n-octanol 294.36
    chloroform 543.4
    n-propyl acetate 223.2
    acetic acid 131.97
    dichloromethane 365.76
    cyclohexanone 588.81
    propylene glycol 96.06
    isopropyl acetate 221.56
    DMAc 213.26
    2-ethoxyethanol 196.71
    isopentanol 359.89
    n-heptane 389.01
    ethyl formate 110.34
    1,2-dichloroethane 255.63
    n-hexanol 728.54
    2-methoxyethanol 281.85
    isobutyl acetate 203.04
    tetrachloromethane 170.24
    n-pentyl acetate 252.65
    transcutol 685.74
    n-heptanol 299.77
    ethylbenzene 126.83
    MIBK 279.41
    2-propoxyethanol 547.32
    tert-butanol 504.41
    MTBE 552.39
    2-butoxyethanol 293.87
    propionic acid 148.24
    o-xylene 145.72
    formic acid 18.23
    diethyl ether 477.62
    m-xylene 162.46
    p-xylene 158.83
    chlorobenzene 208.45
    dimethyl carbonate 54.76
    n-octane 106.91
    formamide 21.46
    cyclopentanone 581.26
    2-pentanone 386.39
    anisole 187.0
    cyclopentyl methyl ether 524.68
    gamma-butyrolactone 367.52
    1-methoxy-2-propanol 319.97
    pyridine 329.9
    3-pentanone 268.04
    furfural 278.52
    n-dodecane 61.52
    diethylene glycol 240.05
    diisopropyl ether 211.75
    tert-amyl alcohol 442.2
    acetylacetone 287.57
    n-hexadecane 68.78
    acetophenone 156.74
    methyl propionate 180.02
    isopentyl acetate 507.54
    trichloroethylene 406.93
    n-nonanol 251.56
    cyclohexanol 389.24
    benzyl alcohol 134.21
    2-ethylhexanol 523.22
    isooctanol 242.05
    dipropyl ether 654.05
    1,2-dichlorobenzene 180.73
    ethyl lactate 93.98
    propylene carbonate 237.65
    n-methylformamide 75.81
    2-pentanol 328.81
    n-pentane 219.15
    1-propoxy-2-propanol 607.5
    1-methoxy-2-propyl acetate 349.39
    2-(2-methoxypropoxy) propanol 261.71
    mesitylene 125.5
    ε-caprolactone 380.38
    p-cymene 171.51
    epichlorohydrin 373.66
    1,1,1-trichloroethane 398.44
    2-aminoethanol 90.45
    morpholine-4-carbaldehyde 288.48
    sulfolane 480.73
    2,2,4-trimethylpentane 94.21
    2-methyltetrahydrofuran 824.07
    n-hexyl acetate 371.09
    isooctane 88.4
    2-(2-butoxyethoxy)ethanol 359.94
    sec-butyl acetate 180.96
    tert-butyl acetate 304.45
    decalin 106.41
    glycerin 101.33
    diglyme 524.71
    acrylic acid 98.31
    isopropyl myristate 181.0
    n-butyric acid 297.62
    acetyl acetate 151.56
    di(2-ethylhexyl) phthalate 129.66
    ethyl propionate 167.5
    nitromethane 151.72
    1,2-diethoxyethane 428.93
    benzonitrile 187.12
    trioctyl phosphate 124.92
    1-bromopropane 404.72
    gamma-valerolactone 458.97
    n-decanol 189.85
    triethyl phosphate 136.52
    4-methyl-2-pentanol 227.07
    propionitrile 206.83
    vinylene carbonate 162.73
    1,1,2-trichlorotrifluoroethane 249.85
    DMS 154.16
    cumene 102.77
    2-octanol 227.47
    2-hexanone 333.84
    octyl acetate 204.3
    limonene 333.66
    1,2-dimethoxyethane 420.43
    ethyl orthosilicate 153.62
    tributyl phosphate 144.56
    diacetone alcohol 319.22
    N,N-dimethylaniline 136.07
    acrylonitrile 151.81
    aniline 185.12
    1,3-propanediol 151.38
    bromobenzene 239.85
    dibromomethane 379.27
    1,1,2,2-tetrachloroethane 401.25
    2-methyl-cyclohexyl acetate 271.83
    tetrabutyl urea 166.43
    diisobutyl methanol 281.81
    2-phenylethanol 247.72
    styrene 147.49
    dioctyl adipate 191.5
    dimethyl sulfate 87.72
    ethyl butyrate 340.08
    methyl lactate 90.18
    butyl lactate 185.78
    diethyl carbonate 179.8
    propanediol butyl ether 263.63
    triethyl orthoformate 258.58
    p-tert-butyltoluene 178.12
    methyl 4-tert-butylbenzoate 197.42
    morpholine 543.88
    tert-butylamine 395.1
    n-dodecanol 148.46
    dimethoxymethane 221.04
    ethylene carbonate 152.46
    cyrene 172.83
    2-ethoxyethyl acetate 236.07
    2-ethylhexyl acetate 445.77
    1,2,4-trichlorobenzene 219.49
    4-methylpyridine 325.61
    dibutyl ether 430.69
    2,6-dimethyl-4-heptanol 281.81
    DEF 255.94
    dimethyl isosorbide 391.97
    tetrachloroethylene 264.24
    eugenol 191.57
    triacetin 227.1
    span 80 302.51
    1,4-butanediol 70.26
    1,1-dichloroethane 369.03
    2-methyl-1-pentanol 258.45
    methyl formate 58.87
    2-methyl-1-butanol 319.91
    n-decane 114.06
    butyronitrile 310.62
    3,7-dimethyl-1-octanol 309.73
    1-chlorooctane 245.35
    1-chlorotetradecane 101.86
    n-nonane 130.97
    undecane 79.12
    tert-butylcyclohexane 115.42
    cyclooctane 125.01
    cyclopentanol 365.7
    tetrahydropyran 817.87
    tert-amyl methyl ether 393.1
    2,5,8-trioxanonane 374.78
    1-hexene 467.21
    2-isopropoxyethanol 201.07
    2,2,2-trifluoroethanol 33.47
    methyl butyrate 217.04

    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