Acetic acid, 2-mercapto-, isodecyl ester

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  • Identifiers

    CAS number
    68845-30-7

    Molecular formula
    C12H24O2S

    SMILES
    CC(C)CCCCCCCOC(=O)CS

    Safety labels

  • Odor profile

    Fragrance
    Fruity 34.53%
    Citrus 34.08%
    Tropical 32.25%
    Peach 31.16%
    Grapefruit 31.05%
    Fresh 30.26%
    Fatty 29.45%
    Meaty 29.19%
    Savory 28.31%
    Herbal 28.25%

     

    Flavor
    Oily 42.4%
    Waxy 39.37%
    Green 32.61%
    Fatty 32.54%
    Fruity 28.68%
    Mild 27.38%
    Floral 26.92%
    Soapy 26.13%
    Mushroom 24.69%
    Bland 22.99%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    8.18 (weak base)

    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

    • 121.84 ˚C est.

  • Synonyms

    • Isodecyl thioglycolate
    • Acetic acid, mercapto-, isodecyl ester
    • 68845-30-7
    • EINECS 272-457-6
    • Acetic acid, 2-mercapto-, isodecyl ester
    • DTXSID2071784
    • RefChem:108950
    • DTXCID6046266
    • Isodecyl mercaptoacetate
    • 8-methylnonyl sulfanylacetate
    • SCHEMBL7109679
    • CBXRMWPHQZKUQS-UHFFFAOYSA-N
    • NS00036724
    • 68845-30-7

  • Applications

    Acetic acid, 2-mercapto-, isodecyl ester (CAS 68845-30-7) is used primarily as a reactive intermediate in fine chemical and polymer synthesis, enabling access to thiol-functional esters for specialty materials. In polymer and coatings applications, it can participate in thiol-ene and thiol-epoxy crosslinking, serving as a curing agent or crosslinkable modifier in coatings, inks, and adhesives. In perfumery and cosmetics, it may be encountered as an odorant precursor or fragrance component due to its thiol functionality and long isodecyl tail, and can function as a fragrance fixative or scent modifier in formulations. In industrial manufacturing, it is used to prepare other mercapto-esters and related intermediates for downstream products. It is also evaluated as a synthetic building block in pharmaceutical and fine-chemical development, where its thiol and ester groups enable further transformations. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 737.03
    methanol 591.37
    isopropanol 639.43
    water 0.02
    ethyl acetate 680.2
    n-propanol 518.28
    acetone 1222.22
    n-butanol 505.46
    acetonitrile 341.2
    DMF 611.72
    toluene 262.12
    isobutanol 403.43
    1,4-dioxane 866.92
    methyl acetate 484.06
    THF 1816.09
    2-butanone 886.26
    n-pentanol 465.68
    sec-butanol 501.93
    n-hexane 94.41
    ethylene glycol 39.18
    NMP 610.31
    cyclohexane 140.13
    DMSO 1165.89
    n-butyl acetate 684.37
    n-octanol 185.07
    chloroform 1293.47
    n-propyl acetate 628.23
    acetic acid 399.52
    dichloromethane 1143.42
    cyclohexanone 1346.32
    propylene glycol 118.97
    isopropyl acetate 496.02
    DMAc 595.96
    2-ethoxyethanol 579.94
    isopentanol 517.9
    n-heptane 40.75
    ethyl formate 283.68
    1,2-dichloroethane 896.37
    n-hexanol 399.53
    2-methoxyethanol 690.38
    isobutyl acetate 421.69
    tetrachloromethane 175.25
    n-pentyl acetate 425.21
    transcutol 2228.25
    n-heptanol 166.52
    ethylbenzene 169.93
    MIBK 489.61
    2-propoxyethanol 617.74
    tert-butanol 783.64
    MTBE 819.79
    2-butoxyethanol 352.59
    propionic acid 274.51
    o-xylene 182.78
    formic acid 65.85
    diethyl ether 775.16
    m-xylene 207.91
    p-xylene 232.3
    chlorobenzene 390.25
    dimethyl carbonate 85.58
    n-octane 18.28
    formamide 105.04
    cyclopentanone 1127.55
    2-pentanone 817.77
    anisole 349.36
    cyclopentyl methyl ether 748.91
    gamma-butyrolactone 894.28
    1-methoxy-2-propanol 641.39
    pyridine 660.67
    3-pentanone 449.55
    furfural 707.58
    n-dodecane 12.71
    diethylene glycol 327.51
    diisopropyl ether 211.5
    tert-amyl alcohol 590.1
    acetylacetone 719.26
    n-hexadecane 15.43
    acetophenone 373.98
    methyl propionate 354.13
    isopentyl acetate 592.71
    trichloroethylene 1465.85
    n-nonanol 158.93
    cyclohexanol 556.87
    benzyl alcohol 295.39
    2-ethylhexanol 262.4
    isooctanol 153.41
    dipropyl ether 331.35
    1,2-dichlorobenzene 359.97
    ethyl lactate 180.4
    propylene carbonate 481.83
    n-methylformamide 207.7
    2-pentanol 403.04
    n-pentane 52.27
    1-propoxy-2-propanol 534.96
    1-methoxy-2-propyl acetate 516.46
    2-(2-methoxypropoxy) propanol 372.52
    mesitylene 141.41
    ε-caprolactone 883.59
    p-cymene 111.24
    epichlorohydrin 1173.29
    1,1,1-trichloroethane 840.81
    2-aminoethanol 151.83
    morpholine-4-carbaldehyde 719.59
    sulfolane 1035.28
    2,2,4-trimethylpentane 33.57
    2-methyltetrahydrofuran 1286.0
    n-hexyl acetate 496.87
    isooctane 27.83
    2-(2-butoxyethoxy)ethanol 538.85
    sec-butyl acetate 440.21
    tert-butyl acetate 582.02
    decalin 60.54
    glycerin 134.1
    diglyme 1001.64
    acrylic acid 183.1
    isopropyl myristate 164.85
    n-butyric acid 612.51
    acetyl acetate 345.2
    di(2-ethylhexyl) phthalate 152.5
    ethyl propionate 392.74
    nitromethane 599.69
    1,2-diethoxyethane 710.48
    benzonitrile 379.61
    trioctyl phosphate 106.87
    1-bromopropane 587.09
    gamma-valerolactone 1256.74
    n-decanol 108.83
    triethyl phosphate 154.09
    4-methyl-2-pentanol 235.52
    propionitrile 302.65
    vinylene carbonate 365.05
    1,1,2-trichlorotrifluoroethane 663.17
    DMS 278.73
    cumene 122.97
    2-octanol 137.52
    2-hexanone 712.31
    octyl acetate 200.9
    limonene 192.1
    1,2-dimethoxyethane 958.44
    ethyl orthosilicate 160.36
    tributyl phosphate 148.11
    diacetone alcohol 552.79
    N,N-dimethylaniline 222.9
    acrylonitrile 290.06
    aniline 300.51
    1,3-propanediol 293.67
    bromobenzene 436.64
    dibromomethane 846.22
    1,1,2,2-tetrachloroethane 1268.32
    2-methyl-cyclohexyl acetate 327.51
    tetrabutyl urea 184.72
    diisobutyl methanol 157.52
    2-phenylethanol 294.45
    styrene 224.83
    dioctyl adipate 258.46
    dimethyl sulfate 167.13
    ethyl butyrate 405.41
    methyl lactate 150.29
    butyl lactate 284.89
    diethyl carbonate 222.91
    propanediol butyl ether 360.68
    triethyl orthoformate 268.41
    p-tert-butyltoluene 109.43
    methyl 4-tert-butylbenzoate 274.48
    morpholine 1230.25
    tert-butylamine 455.35
    n-dodecanol 79.95
    dimethoxymethane 423.56
    ethylene carbonate 327.74
    cyrene 320.67
    2-ethoxyethyl acetate 533.24
    2-ethylhexyl acetate 455.94
    1,2,4-trichlorobenzene 440.26
    4-methylpyridine 690.34
    dibutyl ether 342.43
    2,6-dimethyl-4-heptanol 157.52
    DEF 580.6
    dimethyl isosorbide 572.53
    tetrachloroethylene 721.51
    eugenol 273.69
    triacetin 441.81
    span 80 348.15
    1,4-butanediol 144.12
    1,1-dichloroethane 946.46
    2-methyl-1-pentanol 403.44
    methyl formate 146.89
    2-methyl-1-butanol 418.42
    n-decane 26.63
    butyronitrile 457.78
    3,7-dimethyl-1-octanol 213.66
    1-chlorooctane 144.35
    1-chlorotetradecane 47.44
    n-nonane 27.24
    undecane 17.22
    tert-butylcyclohexane 52.74
    cyclooctane 35.72
    cyclopentanol 523.24
    tetrahydropyran 1389.62
    tert-amyl methyl ether 488.51
    2,5,8-trioxanonane 610.55
    1-hexene 377.06
    2-isopropoxyethanol 473.7
    2,2,2-trifluoroethanol 88.03
    methyl butyrate 589.95

    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