3-Mercapto-beta,4-dimethylcyclohexaneethanethiol

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  • Identifiers

    CAS number
    4802-20-4

    Molecular formula
    C10H20S2

    SMILES
    CC1CCC(CC1S)C(C)CS

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sulfurous 85.37%
    Meaty 68.37%
    Onion 57.64%
    Tropical 54.42%
    Roasted 51.99%
    Alliaceous 51.49%
    Fruity 49.41%
    Savory 48.51%
    Garlic 44.02%
    Burnt 39.05%

     

    Flavor
    Sulfurous 58.24%
    Meaty 37.9%
    Onion 34.9%
    Sulfury 31.38%
    Roasted 31.28%
    Tropical 23.41%
    Ammoniacal 23.23%
    Bloody 23.05%
    Bouillon 22.52%
    Glue 22.4%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.84 (neutral)

    Molecular weight
    204.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point

    • 309 °F at 10 mmHg (NTP, 1992)

    Flash point

    • 99.96 ˚C est.
    • greater than 250 °F (NTP, 1992)

    Solubility expt.

    • Slightly soluble (NTP, 1992)

  • Synonyms

    • Dipentenedimercaptan
    • 4802-20-4
    • Limonene dimercaptan
    • p-Menthane-2,9-dithiol
    • 6VT7ZT00C5
    • DTXSID2025501
    • 2,9-DIMERCAPTO-P-MENTHANE
    • NSC-48040
    • NSC-80673
    • DTXCID905501
    • Cyclohexaneethanethiol, 3-mercapto-beta,4-dimethyl-
    • RefChem:580556
    • 3-Mercapto-beta,4-dimethylcyclohexaneethanethiol
    • 225-363-4
    • Dipentene dimercaptan
    • 2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol
    • 2-(4-methyl-3-sulfanylcyclohexyl)propane-1-thiol
    • Cyclohexaneethanethiol, 3-mercapto-.beta.,4-dimethyl-
    • 2-(3-mercapto-4-methylcyclohexyl)propyl hydrosulfide
    • Cyclohexaneethanethiol,4-dimethyl-
    • CCRIS 5923
    • EINECS 225-363-4
    • NSC 48040
    • NSC 80673
    • UNII-6VT7ZT00C5
    • beta,4-Dimethyl-3-mercaptocyclohexaneethylthiol
    • 2,9-P-MENTHANEDITHIOL
    • SCHEMBL2339202
    • BETA,4-DIMETHYL-3-MERCAPTOCYCLOHEXANE ETHYLTHIOL
    • CHEMBL3184994
    • ALBB-033399
    • NSC48040
    • NSC80673
    • Tox21_301895
    • AKOS024332763
    • NCGC00255378-01
    • LS-12656
    • CAS-4802-20-4
    • NS00022215
    • H46939
    • Q27265601
    • 2-Methyl-5-(1-methyl-2-sulfanylethyl)cyclohexanethiol #
    • 4802-20-4

  • Applications

    3-Mercapto-beta,4-dimethylcyclohexaneethanethiol (CAS 4802-20-4) is a dithiol used as a curing agent and crosslinker for epoxy and polyurethane systems in polymers and coatings to enhance mechanical strength and chemical resistance; it is also considered as an odorant/fragrance ingredient in perfumery and cosmetics due to its sulfur-containing notes; it can serve as an intermediate in chemical synthesis and as a specialty additive in adhesive formulations where thiol functionality is advantageous; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 190.71
    methanol 91.82
    isopropanol 200.22
    water 0.12
    ethyl acetate 270.93
    n-propanol 185.87
    acetone 339.41
    n-butanol 228.14
    acetonitrile 135.62
    DMF 149.46
    toluene 270.12
    isobutanol 147.28
    1,4-dioxane 690.69
    methyl acetate 199.33
    THF 1081.36
    2-butanone 288.0
    n-pentanol 121.25
    sec-butanol 151.51
    n-hexane 32.43
    ethylene glycol 14.16
    NMP 144.32
    cyclohexane 131.89
    DMSO 213.97
    n-butyl acetate 404.74
    n-octanol 109.65
    chloroform 550.27
    n-propyl acetate 195.35
    acetic acid 86.62
    dichloromethane 411.39
    cyclohexanone 471.51
    propylene glycol 30.59
    isopropyl acetate 199.74
    DMAc 126.14
    2-ethoxyethanol 151.33
    isopentanol 192.57
    n-heptane 68.15
    ethyl formate 124.05
    1,2-dichloroethane 291.9
    n-hexanol 272.8
    2-methoxyethanol 222.15
    isobutyl acetate 148.84
    tetrachloromethane 152.52
    n-pentyl acetate 170.45
    transcutol 618.44
    n-heptanol 126.37
    ethylbenzene 91.25
    MIBK 176.98
    2-propoxyethanol 299.32
    tert-butanol 261.62
    MTBE 303.07
    2-butoxyethanol 176.94
    propionic acid 82.78
    o-xylene 124.73
    formic acid 13.27
    diethyl ether 399.56
    m-xylene 148.32
    p-xylene 123.39
    chlorobenzene 223.82
    dimethyl carbonate 50.75
    n-octane 23.77
    formamide 23.97
    cyclopentanone 443.17
    2-pentanone 279.13
    anisole 159.8
    cyclopentyl methyl ether 341.15
    gamma-butyrolactone 317.31
    1-methoxy-2-propanol 198.56
    pyridine 433.18
    3-pentanone 180.25
    furfural 251.89
    n-dodecane 15.35
    diethylene glycol 139.83
    diisopropyl ether 118.98
    tert-amyl alcohol 155.37
    acetylacetone 253.78
    n-hexadecane 17.82
    acetophenone 137.24
    methyl propionate 143.68
    isopentyl acetate 312.95
    trichloroethylene 466.92
    n-nonanol 100.35
    cyclohexanol 220.42
    benzyl alcohol 114.01
    2-ethylhexanol 171.85
    isooctanol 104.0
    dipropyl ether 309.83
    1,2-dichlorobenzene 170.91
    ethyl lactate 57.92
    propylene carbonate 196.68
    n-methylformamide 57.58
    2-pentanol 153.18
    n-pentane 52.93
    1-propoxy-2-propanol 260.96
    1-methoxy-2-propyl acetate 244.34
    2-(2-methoxypropoxy) propanol 144.69
    mesitylene 97.9
    ε-caprolactone 306.17
    p-cymene 95.95
    epichlorohydrin 357.32
    1,1,1-trichloroethane 330.41
    2-aminoethanol 41.39
    morpholine-4-carbaldehyde 229.15
    sulfolane 269.78
    2,2,4-trimethylpentane 22.96
    2-methyltetrahydrofuran 578.52
    n-hexyl acetate 190.55
    isooctane 23.56
    2-(2-butoxyethoxy)ethanol 223.53
    sec-butyl acetate 134.89
    tert-butyl acetate 218.33
    decalin 33.55
    glycerin 44.37
    diglyme 407.91
    acrylic acid 54.62
    isopropyl myristate 89.16
    n-butyric acid 191.55
    acetyl acetate 159.1
    di(2-ethylhexyl) phthalate 74.16
    ethyl propionate 127.04
    nitromethane 136.94
    1,2-diethoxyethane 365.3
    benzonitrile 170.91
    trioctyl phosphate 62.85
    1-bromopropane 267.51
    gamma-valerolactone 418.39
    n-decanol 74.63
    triethyl phosphate 82.21
    4-methyl-2-pentanol 101.18
    propionitrile 163.03
    vinylene carbonate 164.31
    1,1,2-trichlorotrifluoroethane 166.48
    DMS 111.01
    cumene 63.57
    2-octanol 82.82
    2-hexanone 194.9
    octyl acetate 100.68
    limonene 142.57
    1,2-dimethoxyethane 370.87
    ethyl orthosilicate 90.8
    tributyl phosphate 72.23
    diacetone alcohol 182.16
    N,N-dimethylaniline 92.37
    acrylonitrile 124.12
    aniline 199.64
    1,3-propanediol 103.0
    bromobenzene 253.61
    dibromomethane 332.89
    1,1,2,2-tetrachloroethane 356.17
    2-methyl-cyclohexyl acetate 156.81
    tetrabutyl urea 84.43
    diisobutyl methanol 119.3
    2-phenylethanol 170.45
    styrene 116.35
    dioctyl adipate 107.43
    dimethyl sulfate 63.77
    ethyl butyrate 228.65
    methyl lactate 53.64
    butyl lactate 110.55
    diethyl carbonate 125.41
    propanediol butyl ether 130.48
    triethyl orthoformate 161.15
    p-tert-butyltoluene 100.89
    methyl 4-tert-butylbenzoate 129.86
    morpholine 591.78
    tert-butylamine 191.45
    n-dodecanol 59.17
    dimethoxymethane 205.85
    ethylene carbonate 167.48
    cyrene 117.63
    2-ethoxyethyl acetate 214.47
    2-ethylhexyl acetate 250.26
    1,2,4-trichlorobenzene 197.75
    4-methylpyridine 377.62
    dibutyl ether 185.8
    2,6-dimethyl-4-heptanol 119.3
    DEF 166.61
    dimethyl isosorbide 243.25
    tetrachloroethylene 262.33
    eugenol 116.67
    triacetin 150.14
    span 80 141.96
    1,4-butanediol 35.84
    1,1-dichloroethane 320.11
    2-methyl-1-pentanol 109.73
    methyl formate 52.88
    2-methyl-1-butanol 146.83
    n-decane 29.31
    butyronitrile 234.13
    3,7-dimethyl-1-octanol 116.8
    1-chlorooctane 86.33
    1-chlorotetradecane 35.98
    n-nonane 29.02
    undecane 20.01
    tert-butylcyclohexane 29.39
    cyclooctane 45.02
    cyclopentanol 204.94
    tetrahydropyran 808.41
    tert-amyl methyl ether 161.87
    2,5,8-trioxanonane 256.33
    1-hexene 120.13
    2-isopropoxyethanol 132.01
    2,2,2-trifluoroethanol 30.84
    methyl butyrate 165.32

    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