Octanethioic acid, S-methyl ester

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  • Identifiers

    CAS number
    2432-83-9

    Molecular formula
    C9H18OS

    SMILES
    CCCCCCCC(=O)SC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 63.75%
    Green 60.25%
    Tropical 53.53%
    Cheesy 51.12%
    Sulfurous 48.26%
    Fatty 46.88%
    Vegetable 45.82%
    Dairy 38.86%
    Citrus 38.66%
    Waxy 36.9%

     

    Flavor
    Green 57.45%
    Fruity 48.18%
    Tropical 34.41%
    Sulfury 33.38%
    Fatty 33.36%
    Cheese 29.91%
    Mushroom 28.58%
    Vegetable 28.46%
    Sulfurous 27.3%
    Metallic 26.45%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    8.49 (weak base)

    Molecular weight
    174.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    237°C

    Flash point

    • 86.32 ˚C est.

  • Synonyms

    • Octanethioic acid, S-methyl ester
    • S-Methyl octanethioate
    • 2432-83-9
    • S-methyl thiocaprylate
    • S-Methyl thiooctanoate
    • Octanethioic acid S-methyl ester
    • S-methyl octane thioate
    • S-Methyl octanethioate #
    • SCHEMBL7937351
    • DTXSID50338103
    • UKPKZMMTLNIPKR-UHFFFAOYSA-N
    • AKOS024340623
    • NS00125702
    • 2432-83-9

  • Applications

    Octanethioic acid, S-methyl ester (CAS 2432-83-9) is primarily used as a reactive thioester intermediate in organic synthesis, serving as an acyl-transfer reagent to prepare thioesters and related derivatives, including esters and amides, in laboratory and industrial settings. It also functions as a building block in polymer chemistry to introduce degradable thioester linkages into polymer backbones or side chains. In chemical manufacturing, it can be a precursor for thioester derivatives related to fatty acids and other thioester-containing compounds. It is commonly evaluated in research and development to study thioester chemistry, reaction mechanisms, and process optimization, with use governed by local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4496.81
    methanol 4072.39
    isopropanol 3997.06
    water 0.13
    ethyl acetate 5160.43
    n-propanol 3685.45
    acetone 10033.71
    n-butanol 3239.1
    acetonitrile 4607.77
    DMF 5698.73
    toluene 2137.6
    isobutanol 2798.74
    1,4-dioxane 5529.69
    methyl acetate 3777.3
    THF 6758.79
    2-butanone 6219.79
    n-pentanol 2458.9
    sec-butanol 3351.39
    n-hexane 972.58
    ethylene glycol 323.34
    NMP 3876.14
    cyclohexane 1297.95
    DMSO 6167.7
    n-butyl acetate 5373.51
    n-octanol 1074.08
    chloroform 7893.65
    n-propyl acetate 3949.46
    acetic acid 2916.08
    dichloromethane 6408.23
    cyclohexanone 8730.39
    propylene glycol 709.85
    isopropyl acetate 3011.97
    DMAc 2744.56
    2-ethoxyethanol 2609.19
    isopentanol 2928.06
    n-heptane 446.48
    ethyl formate 2451.29
    1,2-dichloroethane 5253.69
    n-hexanol 2679.74
    2-methoxyethanol 3835.48
    isobutyl acetate 1982.31
    tetrachloromethane 1516.12
    n-pentyl acetate 2576.89
    transcutol 9403.87
    n-heptanol 1077.95
    ethylbenzene 1154.88
    MIBK 2470.53
    2-propoxyethanol 3203.56
    tert-butanol 4286.01
    MTBE 4709.61
    2-butoxyethanol 1813.89
    propionic acid 2623.36
    o-xylene 1140.98
    formic acid 491.93
    diethyl ether 5447.47
    m-xylene 1279.06
    p-xylene 1455.33
    chlorobenzene 2969.61
    dimethyl carbonate 663.86
    n-octane 173.93
    formamide 1001.59
    cyclopentanone 6874.69
    2-pentanone 5433.45
    anisole 1918.89
    cyclopentyl methyl ether 4002.07
    gamma-butyrolactone 5611.9
    1-methoxy-2-propanol 3035.83
    pyridine 5542.93
    3-pentanone 3191.48
    furfural 4583.32
    n-dodecane 92.13
    diethylene glycol 1558.84
    diisopropyl ether 1313.19
    tert-amyl alcohol 3293.58
    acetylacetone 3910.55
    n-hexadecane 113.37
    acetophenone 1815.43
    methyl propionate 2764.59
    isopentyl acetate 3606.98
    trichloroethylene 8815.03
    n-nonanol 872.64
    cyclohexanol 3781.29
    benzyl alcohol 1528.61
    2-ethylhexanol 1671.12
    isooctanol 925.35
    dipropyl ether 2486.94
    1,2-dichlorobenzene 2475.79
    ethyl lactate 791.84
    propylene carbonate 2909.94
    n-methylformamide 2685.53
    2-pentanol 2567.54
    n-pentane 539.8
    1-propoxy-2-propanol 2883.21
    1-methoxy-2-propyl acetate 2797.48
    2-(2-methoxypropoxy) propanol 1343.02
    mesitylene 790.36
    ε-caprolactone 5668.29
    p-cymene 662.06
    epichlorohydrin 5829.6
    1,1,1-trichloroethane 5885.4
    2-aminoethanol 1048.57
    morpholine-4-carbaldehyde 3956.79
    sulfolane 5767.97
    2,2,4-trimethylpentane 218.75
    2-methyltetrahydrofuran 6288.56
    n-hexyl acetate 2745.69
    isooctane 189.38
    2-(2-butoxyethoxy)ethanol 2198.34
    sec-butyl acetate 2303.74
    tert-butyl acetate 2797.15
    decalin 443.57
    glycerin 823.97
    diglyme 4182.27
    acrylic acid 1702.42
    isopropyl myristate 829.68
    n-butyric acid 4574.54
    acetyl acetate 2007.23
    di(2-ethylhexyl) phthalate 593.2
    ethyl propionate 2481.47
    nitromethane 5003.6
    1,2-diethoxyethane 4495.98
    benzonitrile 2968.58
    trioctyl phosphate 476.09
    1-bromopropane 3611.77
    gamma-valerolactone 7289.33
    n-decanol 578.24
    triethyl phosphate 683.31
    4-methyl-2-pentanol 1190.93
    propionitrile 3488.33
    vinylene carbonate 2591.54
    1,1,2-trichlorotrifluoroethane 3289.33
    DMS 1485.87
    cumene 660.21
    2-octanol 927.1
    2-hexanone 4168.77
    octyl acetate 1023.58
    limonene 1233.53
    1,2-dimethoxyethane 4864.98
    ethyl orthosilicate 736.6
    tributyl phosphate 684.87
    diacetone alcohol 2458.38
    N,N-dimethylaniline 1066.65
    acrylonitrile 3589.37
    aniline 2358.23
    1,3-propanediol 1840.73
    bromobenzene 3195.45
    dibromomethane 5019.81
    1,1,2,2-tetrachloroethane 7062.3
    2-methyl-cyclohexyl acetate 1485.68
    tetrabutyl urea 902.77
    diisobutyl methanol 906.39
    2-phenylethanol 1609.34
    styrene 1680.08
    dioctyl adipate 1095.98
    dimethyl sulfate 1063.97
    ethyl butyrate 2493.18
    methyl lactate 855.57
    butyl lactate 1502.75
    diethyl carbonate 1246.75
    propanediol butyl ether 1641.97
    triethyl orthoformate 1415.71
    p-tert-butyltoluene 618.88
    methyl 4-tert-butylbenzoate 1210.69
    morpholine 7115.0
    tert-butylamine 2790.34
    n-dodecanol 419.78
    dimethoxymethane 2518.28
    ethylene carbonate 2344.53
    cyrene 1055.66
    2-ethoxyethyl acetate 2794.73
    2-ethylhexyl acetate 2757.56
    1,2,4-trichlorobenzene 2675.7
    4-methylpyridine 5789.39
    dibutyl ether 2470.34
    2,6-dimethyl-4-heptanol 906.39
    DEF 4563.01
    dimethyl isosorbide 2271.97
    tetrachloroethylene 4828.86
    eugenol 1225.33
    triacetin 1820.23
    span 80 1420.21
    1,4-butanediol 759.46
    1,1-dichloroethane 6365.68
    2-methyl-1-pentanol 2025.5
    methyl formate 1650.12
    2-methyl-1-butanol 2517.59
    n-decane 203.8
    butyronitrile 4674.24
    3,7-dimethyl-1-octanol 1128.85
    1-chlorooctane 998.64
    1-chlorotetradecane 291.87
    n-nonane 228.85
    undecane 128.17
    tert-butylcyclohexane 380.85
    cyclooctane 333.8
    cyclopentanol 3093.48
    tetrahydropyran 8264.57
    tert-amyl methyl ether 2691.47
    2,5,8-trioxanonane 2228.47
    1-hexene 3152.63
    2-isopropoxyethanol 1955.51
    2,2,2-trifluoroethanol 673.19
    methyl butyrate 3930.91

    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