Decyl 3-mercaptopropionate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    45180-55-0

    Molecular formula
    C13H26O2S

    SMILES
    CCCCCCCCCCOC(=O)CCS

    Safety labels

  • Odor profile

    Fragrance
    Fruity 67.31%
    Sulfurous 46.89%
    Fatty 45.56%
    Tropical 45.27%
    Peach 34.66%
    Citrus 33.6%
    Oily 33.22%
    Meaty 32.72%
    Waxy 31.33%
    Savory 30.75%

     

    Flavor
    Waxy 53.77%
    Fatty 46.35%
    Fruity 44.51%
    Oily 42.49%
    Soapy 35.89%
    Green 34.87%
    Creamy 32.34%
    Coconut 31.11%
    Mushroom 31.03%
    Cheese 30.51%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    7.48 (neutral)

    Molecular weight
    246.41 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    314°C

    Flash point

    • 123.73 ˚C est.

  • Synonyms

    • Decyl 3-mercaptopropionate
    • decyl 3-sulfanylpropanoate
    • 45180-55-0
    • EINECS 256-202-6
    • Decyl 3-mercaptopropanoate
    • J79KTT5LRM
    • SCHEMBL2402731
    • DTXSID40196411
    • XIZMMPKZMJWKFV-UHFFFAOYSA-N
    • Propanoic acid, 3-mercapto-, decyl ester
    • NS00031494
    • 45180-55-0

  • Applications

    Decyl 3-mercaptopropionate (CAS 45180-55-0) is a thiol-containing ester typically used as an intermediate and reactive modifier in fragrance chemistry and related polymer formulations; in the fragrance industry, it may serve as a fragrance ingredient precursor and as a thiol-based fixative modifier; in cosmetics/personal care, it may be evaluated as a reactive fragrance component or functional additive in formulations subject to regulatory limits; in polymers/plastics and coatings/inks, the terminal thiol enables thiol-ene crosslinking or surface modification, making it useful as a crosslinking agent or reactive modifier in UV-curable coatings, adhesives, and polymer blends; and in industrial manufacturing, it is often used as an intermediate to synthesize more complex sulfur-containing compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1019.96
    methanol 1014.2
    isopropanol 1068.13
    water 0.04
    ethyl acetate 1427.76
    n-propanol 853.14
    acetone 2933.85
    n-butanol 813.23
    acetonitrile 904.36
    DMF 1906.77
    toluene 564.04
    isobutanol 721.46
    1,4-dioxane 1642.35
    methyl acetate 1118.24
    THF 2931.73
    2-butanone 1834.41
    n-pentanol 676.79
    sec-butanol 847.26
    n-hexane 194.2
    ethylene glycol 63.5
    NMP 1737.04
    cyclohexane 419.42
    DMSO 2832.42
    n-butyl acetate 1240.14
    n-octanol 299.93
    chloroform 2872.58
    n-propyl acetate 1376.84
    acetic acid 877.57
    dichloromethane 2723.12
    cyclohexanone 3294.37
    propylene glycol 159.52
    isopropyl acetate 980.87
    DMAc 1485.33
    2-ethoxyethanol 864.19
    isopentanol 805.94
    n-heptane 93.25
    ethyl formate 655.02
    1,2-dichloroethane 2073.12
    n-hexanol 548.22
    2-methoxyethanol 1084.34
    isobutyl acetate 804.55
    tetrachloromethane 427.07
    n-pentyl acetate 961.94
    transcutol 2975.71
    n-heptanol 263.81
    ethylbenzene 328.51
    MIBK 895.6
    2-propoxyethanol 812.31
    tert-butanol 1223.03
    MTBE 1311.45
    2-butoxyethanol 574.0
    propionic acid 659.56
    o-xylene 358.84
    formic acid 137.37
    diethyl ether 1342.15
    m-xylene 364.35
    p-xylene 485.56
    chlorobenzene 915.04
    dimethyl carbonate 230.37
    n-octane 40.27
    formamide 267.86
    cyclopentanone 2592.69
    2-pentanone 1684.41
    anisole 634.09
    cyclopentyl methyl ether 1367.56
    gamma-butyrolactone 2175.1
    1-methoxy-2-propanol 911.78
    pyridine 1760.6
    3-pentanone 1009.95
    furfural 1533.54
    n-dodecane 25.95
    diethylene glycol 423.18
    diisopropyl ether 362.74
    tert-amyl alcohol 966.4
    acetylacetone 1503.3
    n-hexadecane 31.81
    acetophenone 735.95
    methyl propionate 826.92
    isopentyl acetate 988.02
    trichloroethylene 3437.92
    n-nonanol 259.23
    cyclohexanol 1126.27
    benzyl alcohol 530.7
    2-ethylhexanol 390.76
    isooctanol 251.93
    dipropyl ether 605.55
    1,2-dichlorobenzene 827.35
    ethyl lactate 317.27
    propylene carbonate 1040.38
    n-methylformamide 639.9
    2-pentanol 658.47
    n-pentane 112.7
    1-propoxy-2-propanol 728.68
    1-methoxy-2-propyl acetate 816.25
    2-(2-methoxypropoxy) propanol 491.73
    mesitylene 249.87
    ε-caprolactone 2052.31
    p-cymene 194.59
    epichlorohydrin 2313.44
    1,1,1-trichloroethane 1984.12
    2-aminoethanol 226.58
    morpholine-4-carbaldehyde 1505.96
    sulfolane 2392.15
    2,2,4-trimethylpentane 58.31
    2-methyltetrahydrofuran 2251.7
    n-hexyl acetate 988.45
    isooctane 43.84
    2-(2-butoxyethoxy)ethanol 751.29
    sec-butyl acetate 833.24
    tert-butyl acetate 1019.1
    decalin 134.31
    glycerin 202.13
    diglyme 1612.76
    acrylic acid 455.47
    isopropyl myristate 297.38
    n-butyric acid 1269.31
    acetyl acetate 748.71
    di(2-ethylhexyl) phthalate 243.32
    ethyl propionate 838.6
    nitromethane 1675.05
    1,2-diethoxyethane 1179.24
    benzonitrile 827.42
    trioctyl phosphate 183.28
    1-bromopropane 1312.34
    gamma-valerolactone 2654.12
    n-decanol 169.66
    triethyl phosphate 289.44
    4-methyl-2-pentanol 353.53
    propionitrile 755.83
    vinylene carbonate 850.47
    1,1,2-trichlorotrifluoroethane 1324.2
    DMS 580.71
    cumene 214.63
    2-octanol 243.49
    2-hexanone 1365.74
    octyl acetate 358.13
    limonene 356.11
    1,2-dimethoxyethane 1807.98
    ethyl orthosilicate 283.67
    tributyl phosphate 257.72
    diacetone alcohol 885.8
    N,N-dimethylaniline 409.36
    acrylonitrile 782.12
    aniline 615.88
    1,3-propanediol 456.43
    bromobenzene 1065.61
    dibromomethane 1950.72
    1,1,2,2-tetrachloroethane 2826.93
    2-methyl-cyclohexyl acetate 558.81
    tetrabutyl urea 347.88
    diisobutyl methanol 230.2
    2-phenylethanol 455.73
    styrene 495.47
    dioctyl adipate 462.27
    dimethyl sulfate 429.51
    ethyl butyrate 752.69
    methyl lactate 287.87
    butyl lactate 542.21
    diethyl carbonate 425.92
    propanediol butyl ether 548.48
    triethyl orthoformate 482.11
    p-tert-butyltoluene 180.36
    methyl 4-tert-butylbenzoate 500.68
    morpholine 2245.98
    tert-butylamine 721.74
    n-dodecanol 125.05
    dimethoxymethane 868.99
    ethylene carbonate 795.72
    cyrene 494.71
    2-ethoxyethyl acetate 1000.65
    2-ethylhexyl acetate 781.21
    1,2,4-trichlorobenzene 971.88
    4-methylpyridine 1630.88
    dibutyl ether 694.33
    2,6-dimethyl-4-heptanol 230.2
    DEF 1409.73
    dimethyl isosorbide 854.3
    tetrachloroethylene 1796.55
    eugenol 454.36
    triacetin 818.75
    span 80 534.75
    1,4-butanediol 210.75
    1,1-dichloroethane 2153.23
    2-methyl-1-pentanol 600.23
    methyl formate 417.39
    2-methyl-1-butanol 687.38
    n-decane 55.7
    butyronitrile 1036.26
    3,7-dimethyl-1-octanol 306.74
    1-chlorooctane 291.78
    1-chlorotetradecane 91.82
    n-nonane 57.8
    undecane 35.12
    tert-butylcyclohexane 99.31
    cyclooctane 87.16
    cyclopentanol 1056.11
    tetrahydropyran 2764.45
    tert-amyl methyl ether 816.83
    2,5,8-trioxanonane 901.88
    1-hexene 718.72
    2-isopropoxyethanol 703.67
    2,2,2-trifluoroethanol 224.73
    methyl butyrate 1364.75

    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