3-Pentanethiol, 2-methyl-

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  • Identifiers

    CAS number
    1639-04-9

    Molecular formula
    C6H14S

    SMILES
    CCC(C(C)C)S

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 88.71%
    Meaty 66.59%
    Roasted 55.21%
    Onion 54.59%
    Savory 54.52%
    Tropical 46.96%
    Vegetable 46.1%
    Alliaceous 45.1%
    Fruity 43.01%
    Garlic 38.67%

     

    Flavor
    Sulfurous 56.37%
    Onion 46.23%
    Meaty 41.28%
    Sulfury 30.72%
    Fishy 29.82%
    Ammoniacal 23.97%
    Glue 23.79%
    Bloody 23.79%
    Alliaceous 23.52%
    Gassy 23.26%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    9.8 (weak base)

    Molecular weight
    118.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    126°C

    Flash point

    • 23.9 ˚C est.

  • Synonyms

    • 2-methylpentane-3-thiol
    • 3-Pentanethiol, 2-methyl-
    • 1639-04-9
    • DTXSID60333942
    • RefChem:1068441
    • DTXCID00285032
    • 2-Methyl-3-pentanethiol
    • 1-Ethyl-2-methylpropyl hydrosulfide
    • 2-methyl-pentane-3-thiol
    • SCHEMBL24635
    • SCHEMBL149026
    • SCHEMBL9021581
    • SCHEMBL9259652
    • SCHEMBL29011211
    • 1-Ethyl-2-methylpropyl hydrosulfide #
    • EN300-1288461
    • 1639-04-9

  • Applications

    3-Pentanethiol, 2-methyl- (CAS 1639-04-9) is used primarily as an odorant and fragrance ingredient in perfumery and household products, where its sulfur-containing notes can contribute character to complex blends; it also serves as a synthetic intermediate for the preparation of thioether and disulfide derivatives. In polymer and plastics processing, it can participate in thiol-ene click reactions and may act as a chain-transfer agent to tailor polymer architecture. In electronics and surface engineering, short-chain thiols like this compound can modify metal surfaces to study or enhance adhesion and surface chemistry. In coatings and inks, it can function as a reactive monomer or additive. In cosmetics and personal care, it may be used as a fragrance ingredient or processing aid; in pharmaceuticals, it is evaluated as a synthetic building block for sulfur-containing compounds. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 241.95
    methanol 202.16
    isopropanol 179.74
    water 0.14
    ethyl acetate 236.04
    n-propanol 220.59
    acetone 213.6
    n-butanol 261.1
    acetonitrile 137.38
    DMF 98.79
    toluene 147.47
    isobutanol 148.66
    1,4-dioxane 505.39
    methyl acetate 170.81
    THF 824.69
    2-butanone 240.6
    n-pentanol 170.06
    sec-butanol 202.99
    n-hexane 144.83
    ethylene glycol 19.19
    NMP 206.12
    cyclohexane 205.32
    DMSO 156.57
    n-butyl acetate 550.76
    n-octanol 148.82
    chloroform 477.89
    n-propyl acetate 191.78
    acetic acid 119.49
    dichloromethane 350.45
    cyclohexanone 408.72
    propylene glycol 35.24
    isopropyl acetate 164.51
    DMAc 117.42
    2-ethoxyethanol 153.38
    isopentanol 198.28
    n-heptane 223.81
    ethyl formate 110.82
    1,2-dichloroethane 232.26
    n-hexanol 441.68
    2-methoxyethanol 200.5
    isobutyl acetate 129.24
    tetrachloromethane 177.59
    n-pentyl acetate 223.02
    transcutol 604.43
    n-heptanol 173.09
    ethylbenzene 75.69
    MIBK 146.38
    2-propoxyethanol 389.02
    tert-butanol 249.37
    MTBE 320.14
    2-butoxyethanol 199.1
    propionic acid 104.19
    o-xylene 93.62
    formic acid 24.55
    diethyl ether 430.6
    m-xylene 95.72
    p-xylene 99.4
    chlorobenzene 174.25
    dimethyl carbonate 30.11
    n-octane 60.86
    formamide 33.0
    cyclopentanone 373.13
    2-pentanone 239.74
    anisole 136.08
    cyclopentyl methyl ether 344.6
    gamma-butyrolactone 285.54
    1-methoxy-2-propanol 162.51
    pyridine 304.25
    3-pentanone 174.26
    furfural 231.49
    n-dodecane 32.24
    diethylene glycol 169.48
    diisopropyl ether 145.82
    tert-amyl alcohol 249.04
    acetylacetone 169.16
    n-hexadecane 35.8
    acetophenone 108.26
    methyl propionate 121.11
    isopentyl acetate 376.27
    trichloroethylene 357.69
    n-nonanol 141.43
    cyclohexanol 239.39
    benzyl alcohol 92.47
    2-ethylhexanol 298.94
    isooctanol 140.79
    dipropyl ether 449.07
    1,2-dichlorobenzene 149.58
    ethyl lactate 54.59
    propylene carbonate 176.08
    n-methylformamide 62.42
    2-pentanol 181.63
    n-pentane 131.48
    1-propoxy-2-propanol 344.82
    1-methoxy-2-propyl acetate 247.33
    2-(2-methoxypropoxy) propanol 176.77
    mesitylene 72.12
    ε-caprolactone 329.21
    p-cymene 115.21
    epichlorohydrin 308.35
    1,1,1-trichloroethane 298.45
    2-aminoethanol 55.47
    morpholine-4-carbaldehyde 221.79
    sulfolane 289.38
    2,2,4-trimethylpentane 53.43
    2-methyltetrahydrofuran 604.73
    n-hexyl acetate 241.22
    isooctane 44.34
    2-(2-butoxyethoxy)ethanol 246.59
    sec-butyl acetate 138.2
    tert-butyl acetate 196.31
    decalin 66.17
    glycerin 44.41
    diglyme 383.97
    acrylic acid 64.62
    isopropyl myristate 118.07
    n-butyric acid 226.5
    acetyl acetate 124.45
    di(2-ethylhexyl) phthalate 86.79
    ethyl propionate 131.01
    nitromethane 126.35
    1,2-diethoxyethane 417.52
    benzonitrile 144.98
    trioctyl phosphate 76.9
    1-bromopropane 295.71
    gamma-valerolactone 356.48
    n-decanol 107.27
    triethyl phosphate 107.95
    4-methyl-2-pentanol 110.53
    propionitrile 153.81
    vinylene carbonate 128.55
    1,1,2-trichlorotrifluoroethane 168.04
    DMS 107.28
    cumene 63.54
    2-octanol 117.4
    2-hexanone 217.23
    octyl acetate 136.07
    limonene 218.55
    1,2-dimethoxyethane 311.03
    ethyl orthosilicate 120.85
    tributyl phosphate 92.97
    diacetone alcohol 171.32
    N,N-dimethylaniline 88.89
    acrylonitrile 111.69
    aniline 138.78
    1,3-propanediol 104.95
    bromobenzene 197.82
    dibromomethane 321.39
    1,1,2,2-tetrachloroethane 304.35
    2-methyl-cyclohexyl acetate 212.76
    tetrabutyl urea 106.36
    diisobutyl methanol 166.63
    2-phenylethanol 180.51
    styrene 95.35
    dioctyl adipate 130.28
    dimethyl sulfate 44.28
    ethyl butyrate 302.94
    methyl lactate 45.4
    butyl lactate 126.53
    diethyl carbonate 156.0
    propanediol butyl ether 132.67
    triethyl orthoformate 224.1
    p-tert-butyltoluene 121.22
    methyl 4-tert-butylbenzoate 128.73
    morpholine 500.03
    tert-butylamine 209.59
    n-dodecanol 85.01
    dimethoxymethane 123.88
    ethylene carbonate 129.39
    cyrene 120.3
    2-ethoxyethyl acetate 226.91
    2-ethylhexyl acetate 348.09
    1,2,4-trichlorobenzene 165.0
    4-methylpyridine 253.76
    dibutyl ether 275.42
    2,6-dimethyl-4-heptanol 166.63
    DEF 175.06
    dimethyl isosorbide 302.72
    tetrachloroethylene 241.48
    eugenol 121.75
    triacetin 152.35
    span 80 190.61
    1,4-butanediol 39.7
    1,1-dichloroethane 264.17
    2-methyl-1-pentanol 159.22
    methyl formate 44.01
    2-methyl-1-butanol 189.43
    n-decane 56.91
    butyronitrile 227.96
    3,7-dimethyl-1-octanol 164.77
    1-chlorooctane 133.85
    1-chlorotetradecane 58.01
    n-nonane 61.95
    undecane 41.0
    tert-butylcyclohexane 64.5
    cyclooctane 79.05
    cyclopentanol 211.93
    tetrahydropyran 666.16
    tert-amyl methyl ether 230.49
    2,5,8-trioxanonane 273.24
    1-hexene 264.68
    2-isopropoxyethanol 133.07
    2,2,2-trifluoroethanol 31.84
    methyl butyrate 170.63

    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