S-methylthiodecanoate

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  • Identifiers

    CAS number
    1680-29-1

    Molecular formula
    C11H22OS

    SMILES
    CCCCCCCCCC(=O)SC

    Safety labels

  • Odor profile

    Fragrance
    Fatty 55.55%
    Fruity 46.06%
    Sulfurous 44.63%
    Meaty 43.95%
    Green 43.07%
    Citrus 42.92%
    Waxy 41.53%
    Tropical 40.43%
    Cheesy 39.89%
    Dairy 36.69%

     

    Flavor
    Green 41.3%
    Fatty 37.81%
    Waxy 33.39%
    Fruity 32.53%
    Mushroom 25.49%
    Oily 25.11%
    Fat 24.63%
    Sulfury 24.31%
    Herbal 23.69%
    Tropical 23.45%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    8.16 (weak base)

    Molecular weight
    202.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    269°C

    Flash point

    • 106.76 ˚C est.

  • Synonyms

    • S-methylthiodecanoate
    • 1680-29-1
    • DTXSID80423910
    • RefChem:379566
    • DTXCID50374748
    • ZEBQAJHDEMWJOU-UHFFFAOYSA-N
    • S-methyl decanethioate
    • SCHEMBL13636538
    • 1680-29-1

  • Applications

    S-methylthiodecanoate is a sulfur-containing thioester of decanoic acid (CAS 1680-29-1). In practical terms, its applications span fragrance and flavor chemistry, cosmetics/personal care, household and cleaning products, and industrial manufacturing as a chemical intermediate for sulfur-containing esters and related specialty compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3146.08
    methanol 2375.37
    isopropanol 3269.42
    water 0.04
    ethyl acetate 5380.7
    n-propanol 3029.54
    acetone 8240.37
    n-butanol 2741.55
    acetonitrile 3641.19
    DMF 4471.93
    toluene 2046.37
    isobutanol 2342.45
    1,4-dioxane 5383.26
    methyl acetate 3536.86
    THF 6974.78
    2-butanone 6156.97
    n-pentanol 2155.51
    sec-butanol 2855.93
    n-hexane 1096.68
    ethylene glycol 146.76
    NMP 3357.07
    cyclohexane 1718.66
    DMSO 4733.62
    n-butyl acetate 5420.17
    n-octanol 973.85
    chloroform 7575.41
    n-propyl acetate 4509.59
    acetic acid 1841.29
    dichloromethane 6427.66
    cyclohexanone 9065.28
    propylene glycol 428.18
    isopropyl acetate 3253.44
    DMAc 2548.24
    2-ethoxyethanol 2346.87
    isopentanol 2579.51
    n-heptane 566.88
    ethyl formate 2284.32
    1,2-dichloroethane 5263.36
    n-hexanol 2353.09
    2-methoxyethanol 3249.85
    isobutyl acetate 2159.71
    tetrachloromethane 1461.58
    n-pentyl acetate 2880.85
    transcutol 7991.98
    n-heptanol 1006.43
    ethylbenzene 1169.5
    MIBK 2569.43
    2-propoxyethanol 2905.29
    tert-butanol 3571.31
    MTBE 4743.48
    2-butoxyethanol 1781.36
    propionic acid 1976.32
    o-xylene 1130.7
    formic acid 244.79
    diethyl ether 5966.73
    m-xylene 1198.37
    p-xylene 1471.23
    chlorobenzene 2771.11
    dimethyl carbonate 597.17
    n-octane 198.55
    formamide 558.89
    cyclopentanone 6555.73
    2-pentanone 5512.39
    anisole 1932.1
    cyclopentyl methyl ether 4282.34
    gamma-butyrolactone 5195.67
    1-methoxy-2-propanol 2682.25
    pyridine 5351.13
    3-pentanone 3296.69
    furfural 4076.27
    n-dodecane 93.69
    diethylene glycol 1152.14
    diisopropyl ether 1470.89
    tert-amyl alcohol 2871.13
    acetylacetone 3736.35
    n-hexadecane 118.07
    acetophenone 1821.59
    methyl propionate 2726.33
    isopentyl acetate 3713.99
    trichloroethylene 8437.65
    n-nonanol 819.56
    cyclohexanol 3515.68
    benzyl alcohol 1410.1
    2-ethylhexanol 1623.72
    isooctanol 904.83
    dipropyl ether 3012.46
    1,2-dichlorobenzene 2433.1
    ethyl lactate 808.59
    propylene carbonate 2767.03
    n-methylformamide 1947.03
    2-pentanol 2330.24
    n-pentane 580.89
    1-propoxy-2-propanol 2779.37
    1-methoxy-2-propyl acetate 2785.43
    2-(2-methoxypropoxy) propanol 1214.09
    mesitylene 791.72
    ε-caprolactone 5781.99
    p-cymene 688.03
    epichlorohydrin 5551.18
    1,1,1-trichloroethane 5946.24
    2-aminoethanol 619.16
    morpholine-4-carbaldehyde 3563.9
    sulfolane 5078.28
    2,2,4-trimethylpentane 222.65
    2-methyltetrahydrofuran 6546.21
    n-hexyl acetate 2796.48
    isooctane 184.79
    2-(2-butoxyethoxy)ethanol 1973.67
    sec-butyl acetate 2623.65
    tert-butyl acetate 3073.48
    decalin 489.42
    glycerin 500.43
    diglyme 4108.73
    acrylic acid 1150.99
    isopropyl myristate 853.13
    n-butyric acid 4027.63
    acetyl acetate 2012.95
    di(2-ethylhexyl) phthalate 560.89
    ethyl propionate 2857.53
    nitromethane 3865.06
    1,2-diethoxyethane 4611.62
    benzonitrile 2695.69
    trioctyl phosphate 469.12
    1-bromopropane 3997.72
    gamma-valerolactone 7211.92
    n-decanol 526.59
    triethyl phosphate 769.58
    4-methyl-2-pentanol 1129.08
    propionitrile 3257.58
    vinylene carbonate 2325.63
    1,1,2-trichlorotrifluoroethane 2920.69
    DMS 1426.07
    cumene 672.29
    2-octanol 878.93
    2-hexanone 4230.8
    octyl acetate 1006.77
    limonene 1310.74
    1,2-dimethoxyethane 5063.93
    ethyl orthosilicate 818.24
    tributyl phosphate 664.82
    diacetone alcohol 2360.65
    N,N-dimethylaniline 1074.24
    acrylonitrile 2909.48
    aniline 2106.73
    1,3-propanediol 1349.17
    bromobenzene 3135.1
    dibromomethane 5040.45
    1,1,2,2-tetrachloroethane 6911.68
    2-methyl-cyclohexyl acetate 1598.28
    tetrabutyl urea 861.48
    diisobutyl methanol 930.26
    2-phenylethanol 1446.56
    styrene 1695.67
    dioctyl adipate 1134.67
    dimethyl sulfate 913.8
    ethyl butyrate 2934.28
    methyl lactate 723.61
    butyl lactate 1489.36
    diethyl carbonate 1358.63
    propanediol butyl ether 1359.38
    triethyl orthoformate 1633.08
    p-tert-butyltoluene 627.32
    methyl 4-tert-butylbenzoate 1204.69
    morpholine 7223.6
    tert-butylamine 2418.73
    n-dodecanol 380.73
    dimethoxymethane 2356.12
    ethylene carbonate 2335.12
    cyrene 991.73
    2-ethoxyethyl acetate 2860.42
    2-ethylhexyl acetate 2868.51
    1,2,4-trichlorobenzene 2625.33
    4-methylpyridine 5409.31
    dibutyl ether 2724.39
    2,6-dimethyl-4-heptanol 930.26
    DEF 4759.23
    dimethyl isosorbide 2159.94
    tetrachloroethylene 4688.42
    eugenol 1128.0
    triacetin 1853.21
    span 80 1312.48
    1,4-butanediol 533.99
    1,1-dichloroethane 6296.58
    2-methyl-1-pentanol 1762.26
    methyl formate 1154.55
    2-methyl-1-butanol 2201.25
    n-decane 226.96
    butyronitrile 4238.46
    3,7-dimethyl-1-octanol 1063.39
    1-chlorooctane 1029.76
    1-chlorotetradecane 301.25
    n-nonane 253.23
    undecane 134.16
    tert-butylcyclohexane 394.96
    cyclooctane 425.54
    cyclopentanol 2833.48
    tetrahydropyran 8982.76
    tert-amyl methyl ether 2761.21
    2,5,8-trioxanonane 2074.94
    1-hexene 3268.28
    2-isopropoxyethanol 1858.34
    2,2,2-trifluoroethanol 447.53
    methyl butyrate 4469.93

    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