2-Methyl-2-heptanethiol

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  • Identifiers

    CAS number
    763-20-2

    Molecular formula
    C8H18S

    SMILES
    CCCCCC(C)(C)S

  • Odor profile

    Fragrance
    Sulfurous 88.24%
    Meaty 69.01%
    Roasted 49.52%
    Tropical 49.19%
    Savory 46.42%
    Vegetable 45.96%
    Onion 42.08%
    Grapefruit 36.89%
    Alliaceous 33.47%
    Fatty 33.35%

     

    Flavor
    Sulfurous 43.0%
    Meaty 33.84%
    Sulfury 32.07%
    Woody 29.77%
    Burnt 24.81%
    Earthy 24.67%
    Fishy 24.48%
    Onion 24.48%
    Catty 23.97%
    Skunky 23.78%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    9.25 (weak base)

    Molecular weight
    146.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    172°C

    Flash point

    • 45.12 ˚C est.
    • 115 °F [CAMEO]

  • Synonyms

    • 2-Methyl-2-heptanethiol
    • 2-methylheptane-2-thiol
    • 2-Heptanethiol, 2-methyl-
    • 763-20-2
    • 2-Heptanethiol,2-methyl-
    • 2-Methyl-2-heptylmercaptan
    • SWR39B4RNK
    • DTXSID9075290
    • 2-METHYL-2-HEPTYL MERCAPTAN
    • 2Methyl2heptylmercaptan
    • 2Heptanethiol, 2methyl
    • UNII-SWR39B4RNK
    • 2-Methyl-2-heptanethiol [UN3023] [Poison]
    • SCHEMBL367042
    • DTXCID6047866
    • 1,1-Dimethylhexyl hydrosulfide #
    • Q19903065

  • Applications

    2-Methyl-2-heptanethiol (CAS 763-20-2) is commonly evaluated as a sulfur-containing odorant in fragrance chemistry, contributing distinctive notes in perfumery and, where permitted, in cosmetic formulations as a fragrance ingredient. It is often used as an intermediate in the synthesis of sulfur-containing compounds and thioether linkages in industrial manufacturing. In household products, it may be employed to impart or modify scent profiles in cleaners and air fresheners. Additionally, it may serve as a specialty intermediate in polymer/plastics chemistry or materials science, where thiol functionality enables surface modification or other material-changing processes, subject to formulation constraints and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 237.02
    methanol 133.89
    isopropanol 258.77
    water 0.12
    ethyl acetate 224.53
    n-propanol 251.21
    acetone 225.67
    n-butanol 329.58
    acetonitrile 103.78
    DMF 170.94
    toluene 217.78
    isobutanol 211.85
    1,4-dioxane 521.68
    methyl acetate 159.27
    THF 1006.16
    2-butanone 254.86
    n-pentanol 228.15
    sec-butanol 308.48
    n-hexane 299.88
    ethylene glycol 31.65
    NMP 240.98
    cyclohexane 438.53
    DMSO 165.72
    n-butyl acetate 488.82
    n-octanol 365.64
    chloroform 471.83
    n-propyl acetate 181.33
    acetic acid 115.18
    dichloromethane 282.08
    cyclohexanone 464.41
    propylene glycol 86.21
    isopropyl acetate 211.21
    DMAc 201.07
    2-ethoxyethanol 176.71
    isopentanol 290.5
    n-heptane 690.92
    ethyl formate 93.91
    1,2-dichloroethane 185.66
    n-hexanol 781.13
    2-methoxyethanol 255.21
    isobutyl acetate 179.54
    tetrachloromethane 134.9
    n-pentyl acetate 239.6
    transcutol 685.53
    n-heptanol 359.87
    ethylbenzene 146.8
    MIBK 222.31
    2-propoxyethanol 547.69
    tert-butanol 414.13
    MTBE 475.45
    2-butoxyethanol 307.13
    propionic acid 116.52
    o-xylene 160.27
    formic acid 18.22
    diethyl ether 417.67
    m-xylene 177.92
    p-xylene 186.28
    chlorobenzene 171.96
    dimethyl carbonate 50.6
    n-octane 169.99
    formamide 22.6
    cyclopentanone 412.28
    2-pentanone 286.73
    anisole 192.19
    cyclopentyl methyl ether 538.36
    gamma-butyrolactone 278.65
    1-methoxy-2-propanol 288.15
    pyridine 275.55
    3-pentanone 204.21
    furfural 194.69
    n-dodecane 102.14
    diethylene glycol 211.01
    diisopropyl ether 227.0
    tert-amyl alcohol 406.0
    acetylacetone 207.47
    n-hexadecane 113.6
    acetophenone 149.97
    methyl propionate 148.57
    isopentyl acetate 452.69
    trichloroethylene 277.69
    n-nonanol 328.13
    cyclohexanol 403.97
    benzyl alcohol 120.03
    2-ethylhexanol 626.77
    isooctanol 272.05
    dipropyl ether 760.82
    1,2-dichlorobenzene 148.83
    ethyl lactate 91.63
    propylene carbonate 193.86
    n-methylformamide 64.24
    2-pentanol 295.83
    n-pentane 251.77
    1-propoxy-2-propanol 592.95
    1-methoxy-2-propyl acetate 360.78
    2-(2-methoxypropoxy) propanol 313.06
    mesitylene 149.33
    ε-caprolactone 347.23
    p-cymene 232.04
    epichlorohydrin 298.86
    1,1,1-trichloroethane 276.67
    2-aminoethanol 84.07
    morpholine-4-carbaldehyde 295.13
    sulfolane 308.27
    2,2,4-trimethylpentane 117.86
    2-methyltetrahydrofuran 773.6
    n-hexyl acetate 393.05
    isooctane 106.75
    2-(2-butoxyethoxy)ethanol 403.14
    sec-butyl acetate 173.58
    tert-butyl acetate 297.84
    decalin 147.55
    glycerin 90.05
    diglyme 550.86
    acrylic acid 71.1
    isopropyl myristate 223.19
    n-butyric acid 223.09
    acetyl acetate 135.74
    di(2-ethylhexyl) phthalate 162.4
    ethyl propionate 154.27
    nitromethane 108.0
    1,2-diethoxyethane 408.86
    benzonitrile 151.66
    trioctyl phosphate 153.87
    1-bromopropane 313.76
    gamma-valerolactone 393.53
    n-decanol 258.91
    triethyl phosphate 166.77
    4-methyl-2-pentanol 209.82
    propionitrile 150.63
    vinylene carbonate 129.43
    1,1,2-trichlorotrifluoroethane 202.77
    DMS 148.35
    cumene 119.5
    2-octanol 255.57
    2-hexanone 263.94
    octyl acetate 252.14
    limonene 429.8
    1,2-dimethoxyethane 384.17
    ethyl orthosilicate 185.85
    tributyl phosphate 168.41
    diacetone alcohol 282.68
    N,N-dimethylaniline 150.71
    acrylonitrile 98.44
    aniline 169.59
    1,3-propanediol 140.19
    bromobenzene 199.26
    dibromomethane 286.56
    1,1,2,2-tetrachloroethane 319.77
    2-methyl-cyclohexyl acetate 340.65
    tetrabutyl urea 208.14
    diisobutyl methanol 339.97
    2-phenylethanol 240.22
    styrene 151.5
    dioctyl adipate 244.09
    dimethyl sulfate 61.73
    ethyl butyrate 321.59
    methyl lactate 85.73
    butyl lactate 191.92
    diethyl carbonate 185.66
    propanediol butyl ether 277.8
    triethyl orthoformate 310.31
    p-tert-butyltoluene 246.35
    methyl 4-tert-butylbenzoate 232.51
    morpholine 585.58
    tert-butylamine 375.47
    n-dodecanol 208.52
    dimethoxymethane 198.49
    ethylene carbonate 129.81
    cyrene 190.22
    2-ethoxyethyl acetate 214.71
    2-ethylhexyl acetate 431.94
    1,2,4-trichlorobenzene 188.38
    4-methylpyridine 283.48
    dibutyl ether 493.43
    2,6-dimethyl-4-heptanol 339.97
    DEF 228.1
    dimethyl isosorbide 455.21
    tetrachloroethylene 194.38
    eugenol 192.51
    triacetin 243.98
    span 80 370.97
    1,4-butanediol 59.14
    1,1-dichloroethane 244.26
    2-methyl-1-pentanol 220.66
    methyl formate 46.17
    2-methyl-1-butanol 265.85
    n-decane 183.55
    butyronitrile 241.86
    3,7-dimethyl-1-octanol 377.67
    1-chlorooctane 300.07
    1-chlorotetradecane 139.46
    n-nonane 203.49
    undecane 131.63
    tert-butylcyclohexane 152.98
    cyclooctane 211.22
    cyclopentanol 347.35
    tetrahydropyran 799.65
    tert-amyl methyl ether 410.41
    2,5,8-trioxanonane 411.68
    1-hexene 417.68
    2-isopropoxyethanol 185.87
    2,2,2-trifluoroethanol 29.7
    methyl butyrate 191.24

    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