Propanoic acid, 3-(octylthio)-, methyl ester

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  • Identifiers

    CAS number
    70655-40-2

    Molecular formula
    C12H24O2S

    SMILES
    CCCCCCCCSCCC(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 67.43%
    Sulfurous 65.36%
    Tropical 54.02%
    Fatty 46.71%
    Green 44.35%
    Meaty 42.19%
    Savory 39.61%
    Vegetable 38.74%
    Roasted 36.3%
    Onion 36.09%

     

    Flavor
    Green 38.34%
    Waxy 38.26%
    Tropical 35.12%
    Fatty 34.8%
    Fruity 33.47%
    Oily 30.84%
    Sulfury 27.66%
    Sulfurous 27.32%
    Mushroom 26.72%
    Creamy 25.63%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    7.15 (neutral)

    Molecular weight
    232.38 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    293°C

    Flash point

    • 127.39 ˚C est.

  • Synonyms

    • Methyl 3-octylthiopropanoate
    • Methyl 3-(octylthio)propionate
    • DTXSID3072088
    • Propanoic acid, 3-(octylthio)-, methyl ester
    • RefChem:176364
    • DTXCID5046726
    • 70655-40-2
    • METHYL 3-(OCTYLSULFANYL)PROPANOATE
    • SCHEMBL10504149
    • 3-(n-octylthio)-propanoic acid, methyl ester
    • 70655-40-2

  • Applications

    Propanoic acid, 3-(octylthio)-, methyl ester (CAS 70655-40-2) is commonly used as an intermediate in organic synthesis; it may serve as a fragrance ingredient or odorant and as a fixative in perfumery, and can function as a specialty solvent or plasticizer in coatings, inks, and adhesives; in polymer and plastics formulations it can be evaluated as an additive or modifier to tailor processing and properties; its thioether-containing ester structure may prompt consideration for niche applications requiring lipophilic ester components, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2679.6
    methanol 2551.88
    isopropanol 2169.01
    water 0.03
    ethyl acetate 4226.47
    n-propanol 2042.09
    acetone 6878.48
    n-butanol 1679.98
    acetonitrile 2679.15
    DMF 4368.91
    toluene 1418.38
    isobutanol 1401.61
    1,4-dioxane 5244.91
    methyl acetate 2832.15
    THF 6293.74
    2-butanone 4247.36
    n-pentanol 1355.05
    sec-butanol 1800.28
    n-hexane 167.35
    ethylene glycol 156.88
    NMP 2909.29
    cyclohexane 582.63
    DMSO 7096.29
    n-butyl acetate 2411.5
    n-octanol 430.99
    chloroform 5670.66
    n-propyl acetate 3016.76
    acetic acid 1914.77
    dichloromethane 5625.59
    cyclohexanone 6634.37
    propylene glycol 415.23
    isopropyl acetate 2449.06
    DMAc 2890.48
    2-ethoxyethanol 2503.83
    isopentanol 1565.87
    n-heptane 93.27
    ethyl formate 1871.46
    1,2-dichloroethane 4433.1
    n-hexanol 916.82
    2-methoxyethanol 3619.79
    isobutyl acetate 1435.7
    tetrachloromethane 773.95
    n-pentyl acetate 1573.44
    transcutol 8010.04
    n-heptanol 393.13
    ethylbenzene 609.36
    MIBK 1878.08
    2-propoxyethanol 1757.35
    tert-butanol 2640.6
    MTBE 2860.34
    2-butoxyethanol 1033.95
    propionic acid 1491.37
    o-xylene 730.86
    formic acid 341.23
    diethyl ether 3326.83
    m-xylene 794.07
    p-xylene 776.59
    chlorobenzene 1845.73
    dimethyl carbonate 548.41
    n-octane 39.39
    formamide 840.42
    cyclopentanone 5511.85
    2-pentanone 3787.8
    anisole 1411.65
    cyclopentyl methyl ether 3154.1
    gamma-butyrolactone 4379.06
    1-methoxy-2-propanol 2688.11
    pyridine 4392.18
    3-pentanone 2052.41
    furfural 3540.65
    n-dodecane 24.47
    diethylene glycol 947.45
    diisopropyl ether 695.22
    tert-amyl alcohol 1969.67
    acetylacetone 4014.99
    n-hexadecane 30.94
    acetophenone 1385.37
    methyl propionate 2171.41
    isopentyl acetate 1838.99
    trichloroethylene 7201.65
    n-nonanol 370.34
    cyclohexanol 2268.23
    benzyl alcohol 1131.83
    2-ethylhexanol 634.95
    isooctanol 379.82
    dipropyl ether 1093.86
    1,2-dichlorobenzene 1586.31
    ethyl lactate 662.46
    propylene carbonate 2176.59
    n-methylformamide 1947.16
    2-pentanol 1285.3
    n-pentane 115.53
    1-propoxy-2-propanol 1524.36
    1-methoxy-2-propyl acetate 1956.19
    2-(2-methoxypropoxy) propanol 890.38
    mesitylene 459.3
    ε-caprolactone 4566.12
    p-cymene 304.9
    epichlorohydrin 5472.15
    1,1,1-trichloroethane 4086.5
    2-aminoethanol 630.19
    morpholine-4-carbaldehyde 3801.88
    sulfolane 4701.71
    2,2,4-trimethylpentane 68.8
    2-methyltetrahydrofuran 5169.97
    n-hexyl acetate 1575.23
    isooctane 53.97
    2-(2-butoxyethoxy)ethanol 1432.36
    sec-butyl acetate 1818.69
    tert-butyl acetate 2455.28
    decalin 171.9
    glycerin 506.52
    diglyme 3485.05
    acrylic acid 940.44
    isopropyl myristate 446.88
    n-butyric acid 3061.44
    acetyl acetate 1967.1
    di(2-ethylhexyl) phthalate 349.54
    ethyl propionate 1980.33
    nitromethane 4698.48
    1,2-diethoxyethane 2957.71
    benzonitrile 1767.05
    trioctyl phosphate 252.94
    1-bromopropane 2329.81
    gamma-valerolactone 6936.31
    n-decanol 233.33
    triethyl phosphate 496.6
    4-methyl-2-pentanol 615.74
    propionitrile 1804.37
    vinylene carbonate 1904.06
    1,1,2-trichlorotrifluoroethane 3108.16
    DMS 990.51
    cumene 330.48
    2-octanol 340.29
    2-hexanone 2579.87
    octyl acetate 535.37
    limonene 586.07
    1,2-dimethoxyethane 4711.0
    ethyl orthosilicate 510.25
    tributyl phosphate 382.79
    diacetone alcohol 2136.61
    N,N-dimethylaniline 753.58
    acrylonitrile 1944.33
    aniline 1580.91
    1,3-propanediol 1190.51
    bromobenzene 2058.19
    dibromomethane 3744.62
    1,1,2,2-tetrachloroethane 6175.96
    2-methyl-cyclohexyl acetate 1000.77
    tetrabutyl urea 521.94
    diisobutyl methanol 357.62
    2-phenylethanol 861.19
    styrene 969.99
    dioctyl adipate 733.32
    dimethyl sulfate 914.95
    ethyl butyrate 1624.82
    methyl lactate 667.67
    butyl lactate 915.87
    diethyl carbonate 878.69
    propanediol butyl ether 944.39
    triethyl orthoformate 977.28
    p-tert-butyltoluene 288.33
    methyl 4-tert-butylbenzoate 809.27
    morpholine 7487.88
    tert-butylamine 1322.9
    n-dodecanol 165.36
    dimethoxymethane 2452.65
    ethylene carbonate 1833.22
    cyrene 858.86
    2-ethoxyethyl acetate 2072.14
    2-ethylhexyl acetate 1408.37
    1,2,4-trichlorobenzene 1811.44
    4-methylpyridine 3867.98
    dibutyl ether 1125.31
    2,6-dimethyl-4-heptanol 357.62
    DEF 3674.97
    dimethyl isosorbide 1616.76
    tetrachloroethylene 3767.17
    eugenol 775.73
    triacetin 1345.17
    span 80 864.75
    1,4-butanediol 479.97
    1,1-dichloroethane 4338.12
    2-methyl-1-pentanol 1113.19
    methyl formate 1142.22
    2-methyl-1-butanol 1346.12
    n-decane 55.55
    butyronitrile 2427.13
    3,7-dimethyl-1-octanol 484.92
    1-chlorooctane 383.01
    1-chlorotetradecane 108.65
    n-nonane 57.77
    undecane 33.85
    tert-butylcyclohexane 125.22
    cyclooctane 122.19
    cyclopentanol 2070.62
    tetrahydropyran 6941.1
    tert-amyl methyl ether 1691.35
    2,5,8-trioxanonane 1749.6
    1-hexene 960.39
    2-isopropoxyethanol 1630.92
    2,2,2-trifluoroethanol 446.81
    methyl butyrate 3063.65

    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