3-Methylcyclohexanethiol

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  • Identifiers

    CAS number
    38699-50-2

    Molecular formula
    C7H14S

    SMILES
    CC1CCCC(C1)S

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 79.69%
    Meaty 61.52%
    Onion 59.7%
    Alliaceous 49.91%
    Tropical 49.12%
    Garlic 47.9%
    Vegetable 45.22%
    Roasted 43.73%
    Savory 42.01%
    Burnt 32.41%

     

    Flavor
    Sulfurous 32.28%
    Sweet 31.32%
    Ammoniacal 28.22%
    Animal 26.87%
    Roasted 24.94%
    Minty 24.29%
    Alkaline 24.05%
    Fishy 23.44%
    Egg 23.08%
    Mentholic 22.42%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    9.0 (weak base)

    Molecular weight
    130.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    175°C

    Flash point

    • 48.55 ˚C est.

  • Synonyms

    • 3-methylcyclohexane-1-thiol
    • 3-methylcyclohexanethiol
    • 38699-50-2
    • RefChem:94869
    • 3-methylcyclohexane-1-thiol, Mixture of diastereomers
    • SCHEMBL5491758
    • SCHEMBL7888804
    • DTXSID101313364
    • NBA69950
    • EN300-65030
    • 38699-50-2

  • Applications

    3-Methylcyclohexanethiol (CAS 38699-50-2) is commonly used as an odorant in perfumery and as a fragrance ingredient in cosmetics and some household products, contributing a sulfur-containing note; it is often evaluated as an intermediate for sulfur-containing compounds in industrial synthesis and can serve as a building block for thiol-derived monomers and coatings formulations; in electronics and materials research, bulky thiols such as this compound are explored for surface modification of gold to form self-assembled monolayers for sensor applications; overall, it is encountered as a specialty chemical in polymer and coating formulations where controlled sulfur functionality is desired, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1244.26
    methanol 908.1
    isopropanol 856.67
    water 0.25
    ethyl acetate 921.08
    n-propanol 951.14
    acetone 1328.55
    n-butanol 1060.19
    acetonitrile 636.95
    DMF 370.26
    toluene 439.88
    isobutanol 575.61
    1,4-dioxane 1505.36
    methyl acetate 596.39
    THF 3024.56
    2-butanone 993.5
    n-pentanol 624.24
    sec-butanol 673.35
    n-hexane 295.01
    ethylene glycol 80.41
    NMP 378.49
    cyclohexane 460.54
    DMSO 592.48
    n-butyl acetate 1646.9
    n-octanol 358.28
    chloroform 1246.89
    n-propyl acetate 543.67
    acetic acid 467.96
    dichloromethane 999.48
    cyclohexanone 1175.61
    propylene glycol 135.87
    isopropyl acetate 570.36
    DMAc 253.04
    2-ethoxyethanol 490.83
    isopentanol 718.76
    n-heptane 462.41
    ethyl formate 409.33
    1,2-dichloroethane 678.68
    n-hexanol 1330.94
    2-methoxyethanol 819.79
    isobutyl acetate 368.28
    tetrachloromethane 317.15
    n-pentyl acetate 482.82
    transcutol 1795.99
    n-heptanol 415.74
    ethylbenzene 143.82
    MIBK 493.22
    2-propoxyethanol 1207.19
    tert-butanol 828.72
    MTBE 928.07
    2-butoxyethanol 510.25
    propionic acid 360.71
    o-xylene 188.16
    formic acid 91.89
    diethyl ether 1721.62
    m-xylene 265.17
    p-xylene 170.47
    chlorobenzene 416.71
    dimethyl carbonate 107.62
    n-octane 106.24
    formamide 116.43
    cyclopentanone 1102.86
    2-pentanone 1005.42
    anisole 264.53
    cyclopentyl methyl ether 1020.96
    gamma-butyrolactone 849.69
    1-methoxy-2-propanol 601.8
    pyridine 837.92
    3-pentanone 578.54
    furfural 530.91
    n-dodecane 56.34
    diethylene glycol 497.7
    diisopropyl ether 449.94
    tert-amyl alcohol 566.37
    acetylacetone 627.87
    n-hexadecane 64.57
    acetophenone 197.91
    methyl propionate 445.42
    isopentyl acetate 991.88
    trichloroethylene 903.25
    n-nonanol 302.92
    cyclohexanol 670.38
    benzyl alcohol 203.74
    2-ethylhexanol 699.58
    isooctanol 287.31
    dipropyl ether 1209.38
    1,2-dichlorobenzene 281.18
    ethyl lactate 124.73
    propylene carbonate 448.9
    n-methylformamide 256.34
    2-pentanol 642.18
    n-pentane 372.17
    1-propoxy-2-propanol 982.12
    1-methoxy-2-propyl acetate 671.68
    2-(2-methoxypropoxy) propanol 334.26
    mesitylene 176.66
    ε-caprolactone 790.91
    p-cymene 194.87
    epichlorohydrin 937.16
    1,1,1-trichloroethane 698.05
    2-aminoethanol 214.04
    morpholine-4-carbaldehyde 508.78
    sulfolane 603.58
    2,2,4-trimethylpentane 93.08
    2-methyltetrahydrofuran 1844.88
    n-hexyl acetate 540.91
    isooctane 105.98
    2-(2-butoxyethoxy)ethanol 560.72
    sec-butyl acetate 338.58
    tert-butyl acetate 552.2
    decalin 101.6
    glycerin 150.92
    diglyme 858.44
    acrylic acid 201.67
    isopropyl myristate 211.89
    n-butyric acid 795.06
    acetyl acetate 410.62
    di(2-ethylhexyl) phthalate 144.6
    ethyl propionate 324.74
    nitromethane 537.84
    1,2-diethoxyethane 1142.93
    benzonitrile 319.33
    trioctyl phosphate 132.51
    1-bromopropane 845.7
    gamma-valerolactone 951.12
    n-decanol 219.84
    triethyl phosphate 158.49
    4-methyl-2-pentanol 324.45
    propionitrile 546.67
    vinylene carbonate 310.09
    1,1,2-trichlorotrifluoroethane 383.76
    DMS 222.77
    cumene 98.4
    2-octanol 245.96
    2-hexanone 650.16
    octyl acetate 258.74
    limonene 401.32
    1,2-dimethoxyethane 930.38
    ethyl orthosilicate 179.21
    tributyl phosphate 168.67
    diacetone alcohol 444.29
    N,N-dimethylaniline 144.89
    acrylonitrile 394.69
    aniline 389.59
    1,3-propanediol 429.71
    bromobenzene 441.46
    dibromomethane 884.34
    1,1,2,2-tetrachloroethane 654.35
    2-methyl-cyclohexyl acetate 339.68
    tetrabutyl urea 189.56
    diisobutyl methanol 361.4
    2-phenylethanol 399.01
    styrene 185.12
    dioctyl adipate 226.67
    dimethyl sulfate 107.75
    ethyl butyrate 674.35
    methyl lactate 122.05
    butyl lactate 264.49
    diethyl carbonate 294.69
    propanediol butyl ether 336.74
    triethyl orthoformate 410.21
    p-tert-butyltoluene 196.39
    methyl 4-tert-butylbenzoate 202.3
    morpholine 1566.35
    tert-butylamine 624.41
    n-dodecanol 171.97
    dimethoxymethane 593.11
    ethylene carbonate 334.48
    cyrene 208.55
    2-ethoxyethyl acetate 553.19
    2-ethylhexyl acetate 814.04
    1,2,4-trichlorobenzene 307.59
    4-methylpyridine 728.53
    dibutyl ether 678.97
    2,6-dimethyl-4-heptanol 361.4
    DEF 508.59
    dimethyl isosorbide 522.63
    tetrachloroethylene 514.37
    eugenol 195.99
    triacetin 296.25
    span 80 350.39
    1,4-butanediol 136.12
    1,1-dichloroethane 826.47
    2-methyl-1-pentanol 419.14
    methyl formate 180.21
    2-methyl-1-butanol 598.89
    n-decane 111.09
    butyronitrile 892.82
    3,7-dimethyl-1-octanol 359.1
    1-chlorooctane 267.46
    1-chlorotetradecane 102.1
    n-nonane 123.43
    undecane 75.32
    tert-butylcyclohexane 98.26
    cyclooctane 163.98
    cyclopentanol 676.07
    tetrahydropyran 2272.74
    tert-amyl methyl ether 553.57
    2,5,8-trioxanonane 541.94
    1-hexene 640.21
    2-isopropoxyethanol 378.66
    2,2,2-trifluoroethanol 93.32
    methyl butyrate 433.95

    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