2,2,4,6,6-Pentamethylheptane-4-thiol

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  • Identifiers

    CAS number
    93002-38-1

    Molecular formula
    C12H26S

    SMILES
    CC(C)(C)CC(C)(CC(C)(C)C)S

  • Odor profile

    Fragrance
    Sulfurous 72.61%
    Fatty 55.63%
    Meaty 38.13%
    Woody 34.22%
    Savory 29.54%
    Tropical 29.51%
    Green 28.13%
    Vegetable 26.89%
    Burnt 25.61%
    Roasted 24.82%

     

    Flavor
    Green 30.17%
    Sulfurous 25.41%
    Earthy 24.93%
    Mild 23.78%
    Pungent 23.12%
    Woody 21.7%
    Blackberry 20.9%
    Catty 20.44%
    Black currant 20.35%
    Cat-urine 19.92%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    7.36 (neutral)

    Molecular weight
    202.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    223°C

    Flash point

    • 71.32 ˚C est.

  • Synonyms

    • 2,2,4,6,6-Pentamethylheptane-4-thiol
    • 93002-38-1
    • EINECS 296-714-7
    • SCHEMBL307674
    • DTXSID90239241
    • MFCD00043233
    • 2,2,4,6,6-Pentamethyl-4-heptanethiol
    • NS00039513

  • Applications

    2,2,4,6,6-Pentamethylheptane-4-thiol is a sulfur-containing aliphatic thiol that is typically considered an odorant or fragrance ingredient. In practice, it may be used as a sulfur-rich odorant and fragrance component in perfumery and in cosmetics/personal care products, and it can also be incorporated into household products to influence scent. The compound may be evaluated as an intermediate or building block in industrial manufacturing, including specialty chemical syntheses and formulations. In the food processing sector, it may be evaluated for flavor formulation applications under regulatory constraints. Overall, its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 275.56
    methanol 252.9
    isopropanol 249.14
    water 0.89
    ethyl acetate 414.23
    n-propanol 304.41
    acetone 331.54
    n-butanol 342.96
    acetonitrile 164.72
    DMF 366.1
    toluene 458.61
    isobutanol 282.96
    1,4-dioxane 634.96
    methyl acetate 345.43
    THF 1477.05
    2-butanone 397.04
    n-pentanol 299.17
    sec-butanol 333.02
    n-hexane 477.06
    ethylene glycol 49.25
    NMP 879.43
    cyclohexane 657.99
    DMSO 264.52
    n-butyl acetate 753.44
    n-octanol 425.36
    chloroform 785.35
    n-propyl acetate 392.89
    acetic acid 290.39
    dichloromethane 528.55
    cyclohexanone 924.56
    propylene glycol 107.57
    isopropyl acetate 377.83
    DMAc 468.84
    2-ethoxyethanol 230.34
    isopentanol 327.74
    n-heptane 763.44
    ethyl formate 245.6
    1,2-dichloroethane 356.55
    n-hexanol 810.77
    2-methoxyethanol 310.16
    isobutyl acetate 401.6
    tetrachloromethane 233.52
    n-pentyl acetate 428.94
    transcutol 591.89
    n-heptanol 408.8
    ethylbenzene 309.48
    MIBK 365.76
    2-propoxyethanol 663.32
    tert-butanol 364.34
    MTBE 556.31
    2-butoxyethanol 389.5
    propionic acid 257.1
    o-xylene 340.54
    formic acid 72.63
    diethyl ether 516.54
    m-xylene 396.09
    p-xylene 408.24
    chlorobenzene 391.7
    dimethyl carbonate 171.42
    n-octane 236.71
    formamide 66.04
    cyclopentanone 878.59
    2-pentanone 426.03
    anisole 352.91
    cyclopentyl methyl ether 1060.53
    gamma-butyrolactone 801.61
    1-methoxy-2-propanol 307.82
    pyridine 480.94
    3-pentanone 385.14
    furfural 503.49
    n-dodecane 153.46
    diethylene glycol 247.37
    diisopropyl ether 334.22
    tert-amyl alcohol 436.58
    acetylacetone 404.49
    n-hexadecane 168.11
    acetophenone 332.59
    methyl propionate 347.47
    isopentyl acetate 688.42
    trichloroethylene 556.36
    n-nonanol 379.46
    cyclohexanol 592.52
    benzyl alcohol 222.33
    2-ethylhexanol 713.1
    isooctanol 343.7
    dipropyl ether 849.56
    1,2-dichlorobenzene 327.25
    ethyl lactate 201.24
    propylene carbonate 605.75
    n-methylformamide 175.71
    2-pentanol 312.34
    n-pentane 346.86
    1-propoxy-2-propanol 679.42
    1-methoxy-2-propyl acetate 585.68
    2-(2-methoxypropoxy) propanol 366.28
    mesitylene 314.6
    ε-caprolactone 816.8
    p-cymene 377.82
    epichlorohydrin 642.71
    1,1,1-trichloroethane 545.94
    2-aminoethanol 118.58
    morpholine-4-carbaldehyde 604.4
    sulfolane 803.6
    2,2,4-trimethylpentane 211.29
    2-methyltetrahydrofuran 1157.97
    n-hexyl acetate 651.72
    isooctane 190.17
    2-(2-butoxyethoxy)ethanol 428.89
    sec-butyl acetate 349.4
    tert-butyl acetate 483.91
    decalin 312.52
    glycerin 110.41
    diglyme 657.42
    acrylic acid 194.66
    isopropyl myristate 335.63
    n-butyric acid 397.78
    acetyl acetate 316.35
    di(2-ethylhexyl) phthalate 257.11
    ethyl propionate 368.95
    nitromethane 287.47
    1,2-diethoxyethane 454.64
    benzonitrile 275.49
    trioctyl phosphate 251.81
    1-bromopropane 455.86
    gamma-valerolactone 855.57
    n-decanol 298.04
    triethyl phosphate 298.35
    4-methyl-2-pentanol 244.26
    propionitrile 204.77
    vinylene carbonate 415.44
    1,1,2-trichlorotrifluoroethane 396.86
    DMS 335.27
    cumene 252.31
    2-octanol 323.85
    2-hexanone 415.26
    octyl acetate 407.02
    limonene 637.24
    1,2-dimethoxyethane 483.4
    ethyl orthosilicate 314.37
    tributyl phosphate 282.0
    diacetone alcohol 364.75
    N,N-dimethylaniline 306.35
    acrylonitrile 174.91
    aniline 318.16
    1,3-propanediol 158.79
    bromobenzene 432.48
    dibromomethane 512.83
    1,1,2,2-tetrachloroethane 557.35
    2-methyl-cyclohexyl acetate 607.81
    tetrabutyl urea 361.36
    diisobutyl methanol 377.59
    2-phenylethanol 384.87
    styrene 300.61
    dioctyl adipate 390.41
    dimethyl sulfate 225.35
    ethyl butyrate 548.35
    methyl lactate 177.21
    butyl lactate 334.53
    diethyl carbonate 346.49
    propanediol butyl ether 313.58
    triethyl orthoformate 472.12
    p-tert-butyltoluene 390.63
    methyl 4-tert-butylbenzoate 402.63
    morpholine 693.21
    tert-butylamine 345.41
    n-dodecanol 252.95
    dimethoxymethane 389.08
    ethylene carbonate 413.17
    cyrene 369.67
    2-ethoxyethyl acetate 369.22
    2-ethylhexyl acetate 699.78
    1,2,4-trichlorobenzene 402.53
    4-methylpyridine 560.77
    dibutyl ether 561.04
    2,6-dimethyl-4-heptanol 377.59
    DEF 469.09
    dimethyl isosorbide 728.23
    tetrachloroethylene 372.28
    eugenol 329.52
    triacetin 437.64
    span 80 473.43
    1,4-butanediol 91.4
    1,1-dichloroethane 402.66
    2-methyl-1-pentanol 302.96
    methyl formate 174.95
    2-methyl-1-butanol 352.32
    n-decane 259.44
    butyronitrile 290.46
    3,7-dimethyl-1-octanol 408.25
    1-chlorooctane 440.51
    1-chlorotetradecane 212.64
    n-nonane 284.84
    undecane 191.94
    tert-butylcyclohexane 317.83
    cyclooctane 389.11
    cyclopentanol 531.21
    tetrahydropyran 1005.95
    tert-amyl methyl ether 557.85
    2,5,8-trioxanonane 474.39
    1-hexene 544.7
    2-isopropoxyethanol 235.45
    2,2,2-trifluoroethanol 99.68
    methyl butyrate 445.13

    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