2-Methylundecane-2-thiol

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  • Identifiers

    CAS number
    10059-13-9

    Molecular formula
    C12H26S

    SMILES
    CCCCCCCCCC(C)(C)S

  • Odor profile

    Sulfurous 74.22%
    Meaty 55.61%
    Fatty 45.21%
    Savory 37.67%
    Roasted 34.43%
    Tropical 34.38%
    Vegetable 33.58%
    Citrus 32.16%
    Waxy 31.64%
    Burnt 29.83%

    Scent© AI

  • Properties

    XLogP3-AA
    5.6

    pKa est.
    9.58 (weak base)

    Molecular weight
    202.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    256°C

    Flash point est.
    92.25 ˚C

  • Synonyms

    • 2-Methylundecane-2-thiol
    • 10059-13-9
    • 2-Undecanethiol, 2-methyl-
    • EINECS 233-191-6
    • 2-Methylundecyl-2-thiol
    • 2-methyl-2-undecanethiol
    • 1,1-Dimethyl-decyl-mercaptan
    • DTXSID00143406
    • tertiary dodecyl mercaptan
    • 2-methyl-undecane-2-thiol
    • SCHEMBL21128
    • SCHEMBL564605
    • DTXCID1065897
    • 1,1-Dimethyldecyl hydrosulfide #
    • NS00022992
    • E76524

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 646.42
    methanol 283.49
    isopropanol 826.56
    water 0.02
    ethyl acetate 1464.87
    n-propanol 796.48
    acetone 1345.85
    n-butanol 1137.08
    acetonitrile 325.48
    DMF 653.64
    toluene 1173.94
    isobutanol 818.94
    1,4-dioxane 2231.6
    methyl acetate 867.17
    THF 4571.93
    2-butanone 1461.71
    n-pentanol 909.22
    sec-butanol 1137.38
    n-hexane 2121.26
    ethylene glycol 36.81
    NMP 819.67
    cyclohexane 2795.51
    DMSO 739.8
    n-butyl acetate 2980.95
    n-octanol 1047.72
    chloroform 1894.77
    n-propyl acetate 1254.49
    acetic acid 283.29
    dichloromethane 1279.96
    cyclohexanone 2501.37
    propylene glycol 143.24
    isopropyl acetate 1502.86
    DMAc 845.46
    2-ethoxyethanol 689.29
    isopentanol 1266.22
    n-heptane 2924.48
    ethyl formate 394.97
    1,2-dichloroethane 1171.64
    n-hexanol 2397.29
    2-methoxyethanol 802.43
    isobutyl acetate 1201.54
    tetrachloromethane 566.47
    n-pentyl acetate 1377.92
    transcutol 3209.48
    n-heptanol 959.35
    ethylbenzene 700.17
    MIBK 1409.74
    2-propoxyethanol 1894.68
    tert-butanol 1660.4
    MTBE 3304.35
    2-butoxyethanol 1073.4
    propionic acid 369.59
    o-xylene 740.35
    formic acid 24.61
    diethyl ether 2907.22
    m-xylene 835.11
    p-xylene 917.88
    chlorobenzene 778.59
    dimethyl carbonate 213.02
    n-octane 706.24
    formamide 39.23
    cyclopentanone 1941.96
    2-pentanone 1757.94
    anisole 820.53
    cyclopentyl methyl ether 2881.86
    gamma-butyrolactone 1136.51
    1-methoxy-2-propanol 1009.54
    pyridine 1193.07
    3-pentanone 1303.26
    furfural 670.41
    n-dodecane 319.07
    diethylene glycol 467.69
    diisopropyl ether 1766.58
    tert-amyl alcohol 1674.09
    acetylacetone 1169.92
    n-hexadecane 377.7
    acetophenone 629.27
    methyl propionate 804.89
    isopentyl acetate 2733.07
    trichloroethylene 1517.16
    n-nonanol 953.73
    cyclohexanol 1613.74
    benzyl alcohol 410.76
    2-ethylhexanol 2221.64
    isooctanol 892.75
    dipropyl ether 4696.28
    1,2-dichlorobenzene 624.37
    ethyl lactate 332.6
    propylene carbonate 764.0
    n-methylformamide 181.34
    2-pentanol 1279.01
    n-pentane 1312.94
    1-propoxy-2-propanol 2297.13
    1-methoxy-2-propyl acetate 1809.09
    2-(2-methoxypropoxy) propanol 883.39
    mesitylene 712.39
    ε-caprolactone 1710.69
    p-cymene 836.73
    epichlorohydrin 1469.35
    1,1,1-trichloroethane 1596.39
    2-aminoethanol 146.05
    morpholine-4-carbaldehyde 1004.74
    sulfolane 1268.75
    2,2,4-trimethylpentane 563.66
    2-methyltetrahydrofuran 3873.84
    n-hexyl acetate 1856.38
    isooctane 523.92
    2-(2-butoxyethoxy)ethanol 1322.55
    sec-butyl acetate 1268.49
    tert-butyl acetate 2046.94
    decalin 821.67
    glycerin 149.72
    diglyme 2251.87
    acrylic acid 183.04
    isopropyl myristate 878.76
    n-butyric acid 953.07
    acetyl acetate 703.5
    di(2-ethylhexyl) phthalate 408.48
    ethyl propionate 1008.62
    nitromethane 378.11
    1,2-diethoxyethane 2571.18
    benzonitrile 539.85
    trioctyl phosphate 434.45
    1-bromopropane 1899.26
    gamma-valerolactone 1702.23
    n-decanol 700.68
    triethyl phosphate 653.17
    4-methyl-2-pentanol 923.4
    propionitrile 610.16
    vinylene carbonate 464.86
    1,1,2-trichlorotrifluoroethane 786.46
    DMS 660.49
    cumene 540.68
    2-octanol 781.91
    2-hexanone 1681.08
    octyl acetate 863.79
    limonene 1832.23
    1,2-dimethoxyethane 1811.72
    ethyl orthosilicate 792.6
    tributyl phosphate 562.09
    diacetone alcohol 1285.73
    N,N-dimethylaniline 620.88
    acrylonitrile 366.18
    aniline 673.49
    1,3-propanediol 320.72
    bromobenzene 954.02
    dibromomethane 1361.16
    1,1,2,2-tetrachloroethane 1741.88
    2-methyl-cyclohexyl acetate 1446.74
    tetrabutyl urea 690.83
    diisobutyl methanol 1405.21
    2-phenylethanol 799.8
    styrene 757.38
    dioctyl adipate 840.77
    dimethyl sulfate 277.93
    ethyl butyrate 1952.5
    methyl lactate 261.48
    butyl lactate 739.78
    diethyl carbonate 910.1
    propanediol butyl ether 759.67
    triethyl orthoformate 1568.44
    p-tert-butyltoluene 898.38
    methyl 4-tert-butylbenzoate 752.4
    morpholine 2524.51
    tert-butylamine 1567.81
    n-dodecanol 549.85
    dimethoxymethane 928.29
    ethylene carbonate 549.41
    cyrene 517.3
    2-ethoxyethyl acetate 1127.39
    2-ethylhexyl acetate 2521.2
    1,2,4-trichlorobenzene 751.31
    4-methylpyridine 1278.49
    dibutyl ether 3123.97
    2,6-dimethyl-4-heptanol 1405.21
    DEF 1234.65
    dimethyl isosorbide 1382.11
    tetrachloroethylene 1014.81
    eugenol 554.26
    triacetin 981.67
    span 80 971.84
    1,4-butanediol 142.46
    1,1-dichloroethane 1444.53
    2-methyl-1-pentanol 989.05
    methyl formate 142.85
    2-methyl-1-butanol 1104.33
    n-decane 684.09
    butyronitrile 1003.3
    3,7-dimethyl-1-octanol 1313.08
    1-chlorooctane 1303.07
    1-chlorotetradecane 467.11
    n-nonane 806.13
    undecane 439.54
    tert-butylcyclohexane 799.64
    cyclooctane 1144.81
    cyclopentanol 1125.74
    tetrahydropyran 4446.32
    tert-amyl methyl ether 2340.95
    2,5,8-trioxanonane 1275.12
    1-hexene 2843.88
    2-isopropoxyethanol 802.48
    2,2,2-trifluoroethanol 68.04
    methyl butyrate 1207.86

    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