Nonyl 3-mercaptopropionate

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  • Identifiers

    CAS number
    67231-93-0

    Molecular formula
    C12H24O2S

    SMILES
    CCCCCCCCCOC(=O)CCS

    Safety labels

  • Odor profile

    Fragrance
    Fruity 75.69%
    Tropical 52.97%
    Sulfurous 51.66%
    Fatty 40.37%
    Peach 35.44%
    Citrus 32.08%
    Meaty 31.38%
    Pineapple 30.67%
    Cheesy 30.44%
    Savory 30.09%

     

    Flavor
    Waxy 50.73%
    Fruity 49.82%
    Fatty 43.39%
    Oily 40.99%
    Green 39.77%
    Tropical 33.86%
    Cheese 33.35%
    Soapy 33.02%
    Mushroom 31.57%
    Creamy 30.6%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    7.65 (neutral)

    Molecular weight
    232.38 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    299°C

    Flash point

    • 117.34 ˚C est.

  • Synonyms

    • Nonyl 3-mercaptopropionate
    • EINECS 266-614-8
    • KC93L8EUY7
    • DTXSID70217562
    • NONYL 3-MERCAPTOPROPANOATE
    • Propanoic acid, 3-mercapto-, nonyl ester
    • RefChem:166492
    • DTXCID20140053
    • 266-614-8
    • nonyl 3-sulfanylpropanoate
    • 67231-93-0
    • UNII-KC93L8EUY7
    • SCHEMBL11169539
    • KBTDRFBLCRALTE-UHFFFAOYSA-N
    • NS00036100
    • 67231-93-0

  • Applications

    Nonyl 3-mercaptopropionate (CAS 67231-93-0) is a reactive thiol-containing intermediate used in a range of polymer and coating formulations. In radical polymerizations of acrylates and methacrylates, it can act as a chain-transfer agent to regulate molecular weight and polymer architecture. It is also employed as a reactive thiol additive in UV-curable coatings and inks to tune cure rate and network structure. As a radical scavenger, it may provide processing stabilization in polymer systems. Finally, it serves as a building block for the synthesis of thioether-containing specialty chemicals, including intermediates for pharmaceutical and other industrial chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1452.41
    methanol 1579.97
    isopropanol 1361.91
    water 0.07
    ethyl acetate 1489.38
    n-propanol 1103.82
    acetone 3617.59
    n-butanol 998.77
    acetonitrile 1188.41
    DMF 2148.58
    toluene 592.06
    isobutanol 865.94
    1,4-dioxane 1839.6
    methyl acetate 1224.45
    THF 3058.75
    2-butanone 2029.26
    n-pentanol 830.1
    sec-butanol 1023.98
    n-hexane 203.12
    ethylene glycol 100.35
    NMP 1752.02
    cyclohexane 379.48
    DMSO 3429.33
    n-butyl acetate 1260.68
    n-octanol 322.18
    chloroform 3004.2
    n-propyl acetate 1361.21
    acetic acid 1161.87
    dichloromethane 2832.97
    cyclohexanone 3308.66
    propylene glycol 225.06
    isopropyl acetate 977.17
    DMAc 1508.5
    2-ethoxyethanol 997.31
    isopentanol 937.62
    n-heptane 86.63
    ethyl formate 718.63
    1,2-dichloroethane 2115.08
    n-hexanol 649.9
    2-methoxyethanol 1320.71
    isobutyl acetate 792.52
    tetrachloromethane 412.37
    n-pentyl acetate 889.48
    transcutol 3354.17
    n-heptanol 284.35
    ethylbenzene 328.1
    MIBK 899.37
    2-propoxyethanol 921.28
    tert-butanol 1483.91
    MTBE 1412.89
    2-butoxyethanol 599.73
    propionic acid 783.08
    o-xylene 353.22
    formic acid 196.58
    diethyl ether 1515.16
    m-xylene 371.23
    p-xylene 487.5
    chlorobenzene 944.95
    dimethyl carbonate 242.96
    n-octane 37.95
    formamide 357.29
    cyclopentanone 2617.34
    2-pentanone 1771.75
    anisole 642.19
    cyclopentyl methyl ether 1357.99
    gamma-butyrolactone 2178.67
    1-methoxy-2-propanol 1039.05
    pyridine 1926.44
    3-pentanone 1034.71
    furfural 1587.62
    n-dodecane 25.39
    diethylene glycol 532.56
    diisopropyl ether 363.62
    tert-amyl alcohol 1093.05
    acetylacetone 1554.49
    n-hexadecane 30.77
    acetophenone 725.88
    methyl propionate 858.91
    isopentyl acetate 990.59
    trichloroethylene 3526.54
    n-nonanol 271.06
    cyclohexanol 1225.9
    benzyl alcohol 575.15
    2-ethylhexanol 418.95
    isooctanol 261.42
    dipropyl ether 579.31
    1,2-dichlorobenzene 814.16
    ethyl lactate 324.64
    propylene carbonate 1025.64
    n-methylformamide 761.52
    2-pentanol 760.84
    n-pentane 119.83
    1-propoxy-2-propanol 786.57
    1-methoxy-2-propyl acetate 827.76
    2-(2-methoxypropoxy) propanol 524.71
    mesitylene 248.42
    ε-caprolactone 2023.09
    p-cymene 189.99
    epichlorohydrin 2335.34
    1,1,1-trichloroethane 1966.46
    2-aminoethanol 323.92
    morpholine-4-carbaldehyde 1559.09
    sulfolane 2372.47
    2,2,4-trimethylpentane 57.98
    2-methyltetrahydrofuran 2305.38
    n-hexyl acetate 951.6
    isooctane 44.28
    2-(2-butoxyethoxy)ethanol 800.77
    sec-butyl acetate 806.2
    tert-butyl acetate 997.51
    decalin 125.83
    glycerin 269.28
    diglyme 1685.63
    acrylic acid 566.92
    isopropyl myristate 287.3
    n-butyric acid 1411.32
    acetyl acetate 775.74
    di(2-ethylhexyl) phthalate 249.07
    ethyl propionate 808.4
    nitromethane 2011.48
    1,2-diethoxyethane 1215.13
    benzonitrile 882.61
    trioctyl phosphate 184.61
    1-bromopropane 1353.7
    gamma-valerolactone 2656.83
    n-decanol 180.6
    triethyl phosphate 276.02
    4-methyl-2-pentanol 383.85
    propionitrile 864.94
    vinylene carbonate 865.16
    1,1,2-trichlorotrifluoroethane 1389.84
    DMS 591.39
    cumene 212.52
    2-octanol 252.0
    2-hexanone 1432.82
    octyl acetate 350.73
    limonene 337.98
    1,2-dimethoxyethane 1937.17
    ethyl orthosilicate 270.9
    tributyl phosphate 255.77
    diacetone alcohol 917.2
    N,N-dimethylaniline 411.19
    acrylonitrile 926.95
    aniline 676.62
    1,3-propanediol 596.18
    bromobenzene 1067.38
    dibromomethane 2063.31
    1,1,2,2-tetrachloroethane 2820.19
    2-methyl-cyclohexyl acetate 539.92
    tetrabutyl urea 342.0
    diisobutyl methanol 235.86
    2-phenylethanol 487.73
    styrene 505.7
    dioctyl adipate 452.64
    dimethyl sulfate 439.35
    ethyl butyrate 726.17
    methyl lactate 312.6
    butyl lactate 538.04
    diethyl carbonate 414.31
    propanediol butyl ether 608.11
    triethyl orthoformate 453.92
    p-tert-butyltoluene 177.26
    methyl 4-tert-butylbenzoate 488.99
    morpholine 2504.7
    tert-butylamine 833.75
    n-dodecanol 131.37
    dimethoxymethane 938.23
    ethylene carbonate 796.79
    cyrene 506.3
    2-ethoxyethyl acetate 978.58
    2-ethylhexyl acetate 762.95
    1,2,4-trichlorobenzene 959.65
    4-methylpyridine 1726.19
    dibutyl ether 673.78
    2,6-dimethyl-4-heptanol 235.86
    DEF 1416.86
    dimethyl isosorbide 859.75
    tetrachloroethylene 1819.85
    eugenol 466.44
    triacetin 801.35
    span 80 556.76
    1,4-butanediol 278.63
    1,1-dichloroethane 2241.49
    2-methyl-1-pentanol 701.18
    methyl formate 491.97
    2-methyl-1-butanol 800.45
    n-decane 53.18
    butyronitrile 1183.69
    3,7-dimethyl-1-octanol 326.07
    1-chlorooctane 278.26
    1-chlorotetradecane 89.42
    n-nonane 54.79
    undecane 34.18
    tert-butylcyclohexane 97.25
    cyclooctane 78.63
    cyclopentanol 1142.9
    tetrahydropyran 2937.19
    tert-amyl methyl ether 828.02
    2,5,8-trioxanonane 948.47
    1-hexene 799.69
    2-isopropoxyethanol 770.62
    2,2,2-trifluoroethanol 265.35
    methyl butyrate 1328.01

    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