Acetic acid, 2-mercapto-, decyl ester

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  • Identifiers

    CAS number
    45163-99-3

    Molecular formula
    C12H24O2S

    SMILES
    CCCCCCCCCCOC(=O)CS

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 53.95%
    Fatty 49.05%
    Citrus 41.85%
    Waxy 38.76%
    Peach 35.4%
    Tropical 34.98%
    Oily 33.86%
    Fresh 33.49%
    Sweet 32.6%
    Meaty 31.79%

     

    Flavor
    Waxy 55.71%
    Fatty 45.48%
    Oily 45.13%
    Fruity 36.96%
    Soapy 35.65%
    Creamy 33.3%
    Mushroom 32.5%
    Green 31.07%
    Mild 29.96%
    Coconut 29.16%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    7.88 (neutral)

    Molecular weight
    232.38 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    301°C

    Flash point

    • 124.39 ˚C est.

  • Synonyms

    • Decyl mercaptoacetate
    • decyl 2-sulfanylacetate
    • 45163-99-3
    • Acetic acid, mercapto-, decyl ester
    • EINECS 256-198-6
    • Acetic acid, 2-mercapto-, decyl ester
    • decyl 2-mercaptoacetate
    • n-DECYL THIOGLYCOLATE
    • SCHEMBL1405363
    • DTXSID3068467
    • LMDIIDPLWVGXKM-UHFFFAOYSA-N
    • AKOS024334278
    • NS00031492
    • 256-198-6

  • Applications

    Acetic acid, 2-mercapto-, decyl ester (CAS 45163-99-3) is the decyl ester of mercaptoacetic acid bearing a thiol group (-SH). In industry, it is used as a versatile chemical building block and intermediate. Typical applications include: (1) polymers/plastics: a thiol-containing moiety that can act as a chain-transfer agent during polymerization or as a crosslinking or functional component in resins and plastics; (2) coatings/inks/adhesives: used as a curing agent or coupling additive in thiol-epoxy or UV-curable systems; (3) fragrance/perfumery and cosmetics/personal care: may be evaluated or used as a fragrance ingredient or odorant additive, depending on regulatory constraints; (4) industrial manufacturing intermediates: serves as a building block for specialty chemicals and other functional compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 710.55
    methanol 691.02
    isopropanol 693.92
    water 0.02
    ethyl acetate 943.69
    n-propanol 566.66
    acetone 1935.09
    n-butanol 545.06
    acetonitrile 550.06
    DMF 1265.93
    toluene 378.76
    isobutanol 473.64
    1,4-dioxane 1138.49
    methyl acetate 720.98
    THF 2225.08
    2-butanone 1223.61
    n-pentanol 499.82
    sec-butanol 557.53
    n-hexane 159.86
    ethylene glycol 50.01
    NMP 1183.92
    cyclohexane 276.72
    DMSO 2242.35
    n-butyl acetate 945.61
    n-octanol 221.45
    chloroform 1763.43
    n-propyl acetate 963.49
    acetic acid 569.82
    dichloromethane 1723.49
    cyclohexanone 2159.88
    propylene glycol 122.27
    isopropyl acetate 678.42
    DMAc 981.2
    2-ethoxyethanol 658.48
    isopentanol 563.2
    n-heptane 75.9
    ethyl formate 425.88
    1,2-dichloroethane 1404.78
    n-hexanol 429.87
    2-methoxyethanol 808.25
    isobutyl acetate 566.52
    tetrachloromethane 282.57
    n-pentyl acetate 671.85
    transcutol 2497.87
    n-heptanol 190.85
    ethylbenzene 238.75
    MIBK 650.66
    2-propoxyethanol 667.15
    tert-butanol 881.27
    MTBE 956.78
    2-butoxyethanol 429.19
    propionic acid 421.32
    o-xylene 255.38
    formic acid 92.02
    diethyl ether 990.18
    m-xylene 269.21
    p-xylene 334.8
    chlorobenzene 594.54
    dimethyl carbonate 153.78
    n-octane 31.63
    formamide 178.92
    cyclopentanone 1812.86
    2-pentanone 1179.8
    anisole 464.15
    cyclopentyl methyl ether 1012.52
    gamma-butyrolactone 1493.03
    1-methoxy-2-propanol 712.22
    pyridine 1105.65
    3-pentanone 701.96
    furfural 1087.34
    n-dodecane 19.84
    diethylene glycol 348.51
    diisopropyl ether 271.65
    tert-amyl alcohol 677.18
    acetylacetone 1072.95
    n-hexadecane 24.28
    acetophenone 536.87
    methyl propionate 557.29
    isopentyl acetate 747.85
    trichloroethylene 2262.35
    n-nonanol 192.93
    cyclohexanol 767.16
    benzyl alcohol 385.93
    2-ethylhexanol 311.44
    isooctanol 185.67
    dipropyl ether 492.0
    1,2-dichlorobenzene 563.29
    ethyl lactate 239.3
    propylene carbonate 725.73
    n-methylformamide 406.67
    2-pentanol 446.49
    n-pentane 85.43
    1-propoxy-2-propanol 609.95
    1-methoxy-2-propyl acetate 640.02
    2-(2-methoxypropoxy) propanol 409.71
    mesitylene 189.79
    ε-caprolactone 1341.44
    p-cymene 150.63
    epichlorohydrin 1629.69
    1,1,1-trichloroethane 1284.3
    2-aminoethanol 170.41
    morpholine-4-carbaldehyde 1067.17
    sulfolane 1781.37
    2,2,4-trimethylpentane 44.37
    2-methyltetrahydrofuran 1636.21
    n-hexyl acetate 696.49
    isooctane 34.29
    2-(2-butoxyethoxy)ethanol 611.65
    sec-butyl acetate 591.2
    tert-butyl acetate 756.59
    decalin 99.12
    glycerin 158.83
    diglyme 1261.73
    acrylic acid 296.35
    isopropyl myristate 232.13
    n-butyric acid 839.19
    acetyl acetate 518.51
    di(2-ethylhexyl) phthalate 186.72
    ethyl propionate 599.87
    nitromethane 1080.71
    1,2-diethoxyethane 948.85
    benzonitrile 557.97
    trioctyl phosphate 142.53
    1-bromopropane 881.01
    gamma-valerolactone 1853.73
    n-decanol 128.72
    triethyl phosphate 223.25
    4-methyl-2-pentanol 259.56
    propionitrile 475.51
    vinylene carbonate 573.72
    1,1,2-trichlorotrifluoroethane 963.63
    DMS 415.57
    cumene 159.51
    2-octanol 174.77
    2-hexanone 980.36
    octyl acetate 271.34
    limonene 271.8
    1,2-dimethoxyethane 1340.09
    ethyl orthosilicate 224.03
    tributyl phosphate 199.7
    diacetone alcohol 686.06
    N,N-dimethylaniline 306.53
    acrylonitrile 496.91
    aniline 417.07
    1,3-propanediol 332.85
    bromobenzene 698.65
    dibromomethane 1260.73
    1,1,2,2-tetrachloroethane 1881.82
    2-methyl-cyclohexyl acetate 438.69
    tetrabutyl urea 269.65
    diisobutyl methanol 186.99
    2-phenylethanol 342.69
    styrene 339.22
    dioctyl adipate 362.22
    dimethyl sulfate 306.25
    ethyl butyrate 574.01
    methyl lactate 209.56
    butyl lactate 395.63
    diethyl carbonate 323.11
    propanediol butyl ether 411.61
    triethyl orthoformate 375.53
    p-tert-butyltoluene 141.11
    methyl 4-tert-butylbenzoate 377.85
    morpholine 1598.09
    tert-butylamine 534.51
    n-dodecanol 95.5
    dimethoxymethane 638.68
    ethylene carbonate 524.34
    cyrene 397.82
    2-ethoxyethyl acetate 745.66
    2-ethylhexyl acetate 605.55
    1,2,4-trichlorobenzene 662.28
    4-methylpyridine 1043.62
    dibutyl ether 520.73
    2,6-dimethyl-4-heptanol 186.99
    DEF 979.2
    dimethyl isosorbide 707.39
    tetrachloroethylene 1191.85
    eugenol 355.79
    triacetin 616.53
    span 80 421.41
    1,4-butanediol 157.49
    1,1-dichloroethane 1367.68
    2-methyl-1-pentanol 448.88
    methyl formate 270.52
    2-methyl-1-butanol 458.51
    n-decane 42.24
    butyronitrile 671.98
    3,7-dimethyl-1-octanol 238.7
    1-chlorooctane 212.21
    1-chlorotetradecane 68.96
    n-nonane 44.21
    undecane 26.97
    tert-butylcyclohexane 76.03
    cyclooctane 65.9
    cyclopentanol 735.55
    tetrahydropyran 1895.27
    tert-amyl methyl ether 606.02
    2,5,8-trioxanonane 739.59
    1-hexene 548.35
    2-isopropoxyethanol 542.24
    2,2,2-trifluoroethanol 139.77
    methyl butyrate 948.38

    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