Propanoic acid, 3-mercapto-, isodecyl ester

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  • Identifiers

    CAS number
    68908-14-5

    Molecular formula
    C13H26O2S

    SMILES
    CC(C)CCCCCCCOC(=O)CCS

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 50.99%
    Fruity 50.71%
    Tropical 45.19%
    Savory 31.66%
    Peach 31.49%
    Meaty 31.28%
    Grapefruit 29.67%
    Fatty 29.06%
    Herbal 28.4%
    Roasted 27.55%

     

    Flavor
    Oily 40.79%
    Waxy 38.25%
    Fruity 37.84%
    Green 35.29%
    Fatty 35.19%
    Tropical 31.79%
    Cheese 28.41%
    Floral 28.09%
    Soapy 26.69%
    Mild 26.67%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    7.84 (neutral)

    Molecular weight
    246.41 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    306°C

    Flash point

    • 120.47 ˚C est.

  • Synonyms

    • Isodecyl 3-mercaptopropionate
    • Isodecyl beta-mercaptopropionate
    • DTXSID5071830
    • Propanoic acid, 3-mercapto-, isodecyl ester
    • RefChem:176375
    • DTXCID4046317
    • 8-methylnonyl 3-sulfanylpropanoate
    • 68908-14-5
    • SCHEMBL7108720
    • QIKRYNCEAIKQEH-UHFFFAOYSA-N
    • 68908-14-5

  • Applications

    Propanoic acid, 3-mercapto-, isodecyl ester (CAS 68908-14-5) is a lipophilic thiol-containing ester used as a synthetic intermediate in specialty chemical synthesis. In polymer and coating industries, it can serve as a thiol-functional additive, acting as a chain-transfer agent in radical polymerizations or as a reactive crosslinker for epoxy systems, improving cure behavior and network structure. The isodecyl ester tail provides hydrophobicity and can function as a plasticizer component or surface-active additive in coatings and inks. The thiol group may also be evaluated as a fragrance intermediate or odor-related component in perfumery, and it can act as a coupling/functional additive for adhesives and adhesive formulations, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1008.9
    methanol 828.29
    isopropanol 899.72
    water 0.04
    ethyl acetate 938.92
    n-propanol 708.02
    acetone 1761.85
    n-butanol 683.4
    acetonitrile 524.44
    DMF 896.85
    toluene 367.68
    isobutanol 559.63
    1,4-dioxane 1187.75
    methyl acetate 706.49
    THF 2272.91
    2-butanone 1232.97
    n-pentanol 592.21
    sec-butanol 719.64
    n-hexane 108.56
    ethylene glycol 48.56
    NMP 885.24
    cyclohexane 200.21
    DMSO 1464.04
    n-butyl acetate 867.35
    n-octanol 235.15
    chloroform 2034.08
    n-propyl acetate 874.53
    acetic acid 605.76
    dichloromethane 1735.22
    cyclohexanone 1952.83
    propylene glycol 147.69
    isopropyl acetate 674.48
    DMAc 854.46
    2-ethoxyethanol 733.18
    isopentanol 685.89
    n-heptane 46.96
    ethyl formate 419.03
    1,2-dichloroethane 1253.58
    n-hexanol 484.47
    2-methoxyethanol 839.64
    isobutyl acetate 564.88
    tetrachloromethane 259.43
    n-pentyl acetate 584.26
    transcutol 2523.82
    n-heptanol 215.16
    ethylbenzene 222.06
    MIBK 626.27
    2-propoxyethanol 719.77
    tert-butanol 1015.61
    MTBE 1055.48
    2-butoxyethanol 448.48
    propionic acid 426.28
    o-xylene 248.77
    formic acid 96.43
    diethyl ether 973.43
    m-xylene 265.32
    p-xylene 321.77
    chlorobenzene 569.04
    dimethyl carbonate 122.02
    n-octane 21.65
    formamide 152.24
    cyclopentanone 1505.74
    2-pentanone 1085.11
    anisole 449.27
    cyclopentyl methyl ether 923.29
    gamma-butyrolactone 1233.29
    1-methoxy-2-propanol 753.41
    pyridine 979.02
    3-pentanone 612.79
    furfural 959.22
    n-dodecane 15.78
    diethylene glycol 380.66
    diisopropyl ether 265.02
    tert-amyl alcohol 779.95
    acetylacetone 947.34
    n-hexadecane 19.31
    acetophenone 483.9
    methyl propionate 493.75
    isopentyl acetate 743.88
    trichloroethylene 2116.85
    n-nonanol 200.65
    cyclohexanol 787.78
    benzyl alcohol 390.95
    2-ethylhexanol 314.5
    isooctanol 198.32
    dipropyl ether 384.87
    1,2-dichlorobenzene 511.17
    ethyl lactate 228.23
    propylene carbonate 672.58
    n-methylformamide 314.07
    2-pentanol 526.01
    n-pentane 64.09
    1-propoxy-2-propanol 614.49
    1-methoxy-2-propyl acetate 630.89
    2-(2-methoxypropoxy) propanol 429.26
    mesitylene 178.03
    ε-caprolactone 1270.91
    p-cymene 137.61
    epichlorohydrin 1561.58
    1,1,1-trichloroethane 1247.12
    2-aminoethanol 191.87
    morpholine-4-carbaldehyde 968.2
    sulfolane 1354.97
    2,2,4-trimethylpentane 41.89
    2-methyltetrahydrofuran 1628.82
    n-hexyl acetate 662.3
    isooctane 32.69
    2-(2-butoxyethoxy)ethanol 630.6
    sec-butyl acetate 587.23
    tert-butyl acetate 735.49
    decalin 77.16
    glycerin 167.44
    diglyme 1222.8
    acrylic acid 279.71
    isopropyl myristate 207.11
    n-butyric acid 874.6
    acetyl acetate 483.37
    di(2-ethylhexyl) phthalate 190.43
    ethyl propionate 522.93
    nitromethane 916.12
    1,2-diethoxyethane 836.05
    benzonitrile 530.05
    trioctyl phosphate 133.17
    1-bromopropane 803.91
    gamma-valerolactone 1708.87
    n-decanol 135.33
    triethyl phosphate 192.66
    4-methyl-2-pentanol 294.77
    propionitrile 452.96
    vinylene carbonate 525.06
    1,1,2-trichlorotrifluoroethane 885.26
    DMS 372.88
    cumene 154.71
    2-octanol 182.8
    2-hexanone 943.33
    octyl acetate 258.15
    limonene 241.52
    1,2-dimethoxyethane 1238.99
    ethyl orthosilicate 195.43
    tributyl phosphate 185.48
    diacetone alcohol 669.89
    N,N-dimethylaniline 286.35
    acrylonitrile 424.2
    aniline 420.17
    1,3-propanediol 376.89
    bromobenzene 628.31
    dibromomethane 1244.42
    1,1,2,2-tetrachloroethane 1823.13
    2-methyl-cyclohexyl acetate 402.62
    tetrabutyl urea 228.87
    diisobutyl methanol 182.8
    2-phenylethanol 372.4
    styrene 308.5
    dioctyl adipate 320.85
    dimethyl sulfate 227.74
    ethyl butyrate 507.31
    methyl lactate 197.01
    butyl lactate 375.74
    diethyl carbonate 281.46
    propanediol butyl ether 449.12
    triethyl orthoformate 331.59
    p-tert-butyltoluene 131.5
    methyl 4-tert-butylbenzoate 350.19
    morpholine 1648.77
    tert-butylamine 570.11
    n-dodecanol 98.8
    dimethoxymethane 542.36
    ethylene carbonate 485.1
    cyrene 388.69
    2-ethoxyethyl acetate 691.38
    2-ethylhexyl acetate 566.04
    1,2,4-trichlorobenzene 624.59
    4-methylpyridine 1002.87
    dibutyl ether 426.66
    2,6-dimethyl-4-heptanol 182.8
    DEF 789.93
    dimethyl isosorbide 669.42
    tetrachloroethylene 1064.79
    eugenol 339.88
    triacetin 568.25
    span 80 425.02
    1,4-butanediol 184.96
    1,1-dichloroethane 1419.31
    2-methyl-1-pentanol 523.08
    methyl formate 221.7
    2-methyl-1-butanol 574.99
    n-decane 33.04
    butyronitrile 658.96
    3,7-dimethyl-1-octanol 256.94
    1-chlorooctane 186.13
    1-chlorotetradecane 60.7
    n-nonane 33.38
    undecane 21.39
    tert-butylcyclohexane 65.02
    cyclooctane 44.38
    cyclopentanol 718.46
    tetrahydropyran 1888.85
    tert-amyl methyl ether 613.29
    2,5,8-trioxanonane 701.27
    1-hexene 464.46
    2-isopropoxyethanol 582.64
    2,2,2-trifluoroethanol 142.27
    methyl butyrate 819.56

    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