Propanoic acid, 3-mercapto-, dodecyl ester

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  • Identifiers

    CAS number
    6380-71-8

    Molecular formula
    C15H30O2S

    SMILES
    CCCCCCCCCCCCOC(=O)CCS

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fatty 53.98%
    Fruity 51.22%
    Waxy 39.66%
    Sulfurous 38.96%
    Oily 38.51%
    Meaty 34.3%
    Citrus 33.63%
    Tropical 32.39%
    Savory 31.05%
    Peach 30.93%

     

    Flavor
    Waxy 56.38%
    Fatty 51.18%
    Oily 43.59%
    Soapy 38.1%
    Fruity 34.85%
    Coconut 34.54%
    Mild 34.3%
    Creamy 33.24%
    Fat 31.79%
    Mushroom 28.76%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.8

    pKa est.
    7.2 (neutral)

    Molecular weight
    274.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    344°C

    Flash point

    • 135.83 ˚C est.

  • Synonyms

    • Dodecyl 3-mercaptopropionate
    • Propanoic acid, 3-mercapto-, dodecyl ester
    • Lauryl beta-mercaptopropionate
    • Propionic acid, 3-mercapto-, dodecyl ester
    • EINECS 228-969-7
    • NSC 137813
    • Dodecyl 3-mercaptopropanoate
    • RefChem:869512
    • 228-969-7
    • Lauryl 3-mercaptopropionate
    • Dodecyl 3-sulfanylpropanoate
    • 6380-71-8
    • Lauryl .beta.-mercaptopropionate
    • Dodecyl 3-sulfanylpropanoate #
    • SCHEMBL1559306
    • DTXSID6064298
    • NSC137813
    • AKOS024334379
    • NSC-137813
    • NS00035572
    • 3-MERCAPTOPROPANOIC ACID, DODECYL ESTER
    • Lauryl 3-mercaptopropionate

  • Applications

    Propanoic acid, 3-mercapto-, dodecyl ester (CAS 6380-71-8) is typically employed as an intermediate in organic synthesis and as a thiol-functional building block in polymer chemistry; the free thiol group enables use as a chain-transfer agent in radical polymerization and as a crosslinking component in thiol-ene systems for coatings and adhesives; the long dodecyl ester tail enhances compatibility and can act as a surfactant or formulation aid in specialty coatings, inks, or cleaning formulations; it may also be considered in fragrance applications as an odorant or fragrance ingredient, subject to formulation constraints and regulatory limits; in addition, it can serve as a precursor for sulfur-containing polymers or resins in various industrial contexts.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 360.15
    methanol 328.6
    isopropanol 457.21
    water 0.03
    ethyl acetate 968.87
    n-propanol 369.33
    acetone 1361.33
    n-butanol 393.19
    acetonitrile 425.39
    DMF 1218.01
    toluene 396.43
    isobutanol 359.9
    1,4-dioxane 1029.28
    methyl acetate 706.15
    THF 2126.27
    2-butanone 1116.13
    n-pentanol 339.97
    sec-butanol 428.61
    n-hexane 120.53
    ethylene glycol 22.73
    NMP 1493.47
    cyclohexane 377.63
    DMSO 1633.95
    n-butyl acetate 937.94
    n-octanol 217.47
    chloroform 2185.22
    n-propyl acetate 1072.82
    acetic acid 437.61
    dichloromethane 2120.55
    cyclohexanone 2545.46
    propylene glycol 70.56
    isopropyl acetate 744.85
    DMAc 1218.97
    2-ethoxyethanol 521.17
    isopentanol 447.91
    n-heptane 77.7
    ethyl formate 429.81
    1,2-dichloroethane 1623.07
    n-hexanol 297.68
    2-methoxyethanol 577.87
    isobutyl acetate 644.69
    tetrachloromethane 373.86
    n-pentyl acetate 901.08
    transcutol 1998.91
    n-heptanol 187.7
    ethylbenzene 261.16
    MIBK 684.83
    2-propoxyethanol 501.1
    tert-butanol 630.28
    MTBE 847.08
    2-butoxyethanol 442.58
    propionic acid 374.92
    o-xylene 295.47
    formic acid 65.19
    diethyl ether 746.51
    m-xylene 275.03
    p-xylene 390.97
    chlorobenzene 696.78
    dimethyl carbonate 168.49
    n-octane 35.16
    formamide 143.43
    cyclopentanone 2116.31
    2-pentanone 1096.57
    anisole 511.46
    cyclopentyl methyl ether 1078.9
    gamma-butyrolactone 1752.07
    1-methoxy-2-propanol 561.29
    pyridine 1197.87
    3-pentanone 751.9
    furfural 1217.58
    n-dodecane 21.9
    diethylene glycol 230.46
    diisopropyl ether 269.58
    tert-amyl alcohol 570.02
    acetylacetone 1099.4
    n-hexadecane 27.51
    acetophenone 634.3
    methyl propionate 593.03
    isopentyl acetate 767.79
    trichloroethylene 2705.69
    n-nonanol 198.65
    cyclohexanol 738.59
    benzyl alcohol 374.07
    2-ethylhexanol 266.37
    isooctanol 192.13
    dipropyl ether 498.18
    1,2-dichlorobenzene 705.05
    ethyl lactate 258.52
    propylene carbonate 892.54
    n-methylformamide 371.03
    2-pentanol 361.29
    n-pentane 70.28
    1-propoxy-2-propanol 503.51
    1-methoxy-2-propyl acetate 645.4
    2-(2-methoxypropoxy) propanol 378.44
    mesitylene 205.06
    ε-caprolactone 1686.6
    p-cymene 167.91
    epichlorohydrin 1829.4
    1,1,1-trichloroethane 1602.21
    2-aminoethanol 95.66
    morpholine-4-carbaldehyde 1176.48
    sulfolane 2109.73
    2,2,4-trimethylpentane 46.69
    2-methyltetrahydrofuran 1640.94
    n-hexyl acetate 865.55
    isooctane 32.87
    2-(2-butoxyethoxy)ethanol 564.64
    sec-butyl acetate 675.34
    tert-butyl acetate 826.88
    decalin 117.08
    glycerin 103.76
    diglyme 1250.6
    acrylic acid 257.98
    isopropyl myristate 260.97
    n-butyric acid 811.92
    acetyl acetate 550.2
    di(2-ethylhexyl) phthalate 203.72
    ethyl propionate 695.76
    nitromethane 986.5
    1,2-diethoxyethane 879.59
    benzonitrile 591.54
    trioctyl phosphate 154.39
    1-bromopropane 951.09
    gamma-valerolactone 2157.88
    n-decanol 129.48
    triethyl phosphate 270.59
    4-methyl-2-pentanol 222.32
    propionitrile 435.28
    vinylene carbonate 691.51
    1,1,2-trichlorotrifluoroethane 1043.15
    DMS 471.33
    cumene 174.67
    2-octanol 186.54
    2-hexanone 968.53
    octyl acetate 314.92
    limonene 318.43
    1,2-dimethoxyethane 1271.54
    ethyl orthosilicate 262.91
    tributyl phosphate 219.95
    diacetone alcohol 673.35
    N,N-dimethylaniline 336.64
    acrylonitrile 449.7
    aniline 408.12
    1,3-propanediol 212.83
    bromobenzene 834.13
    dibromomethane 1440.17
    1,1,2,2-tetrachloroethane 2335.02
    2-methyl-cyclohexyl acetate 505.84
    tetrabutyl urea 307.01
    diisobutyl methanol 175.98
    2-phenylethanol 326.82
    styrene 376.76
    dioctyl adipate 408.58
    dimethyl sulfate 359.96
    ethyl butyrate 648.95
    methyl lactate 206.24
    butyl lactate 464.74
    diethyl carbonate 360.73
    propanediol butyl ether 385.12
    triethyl orthoformate 440.27
    p-tert-butyltoluene 152.77
    methyl 4-tert-butylbenzoate 460.96
    morpholine 1414.84
    tert-butylamine 403.1
    n-dodecanol 95.29
    dimethoxymethane 586.97
    ethylene carbonate 653.64
    cyrene 418.18
    2-ethoxyethyl acetate 881.4
    2-ethylhexyl acetate 643.94
    1,2,4-trichlorobenzene 825.36
    4-methylpyridine 1156.32
    dibutyl ether 570.55
    2,6-dimethyl-4-heptanol 175.98
    DEF 1095.05
    dimethyl isosorbide 737.58
    tetrachloroethylene 1445.81
    eugenol 384.92
    triacetin 732.86
    span 80 422.73
    1,4-butanediol 103.34
    1,1-dichloroethane 1531.6
    2-methyl-1-pentanol 357.57
    methyl formate 255.22
    2-methyl-1-butanol 391.4
    n-decane 48.38
    butyronitrile 601.54
    3,7-dimethyl-1-octanol 225.61
    1-chlorooctane 257.73
    1-chlorotetradecane 79.33
    n-nonane 49.49
    undecane 30.33
    tert-butylcyclohexane 82.16
    cyclooctane 77.78
    cyclopentanol 698.31
    tetrahydropyran 1812.04
    tert-amyl methyl ether 598.99
    2,5,8-trioxanonane 706.27
    1-hexene 396.38
    2-isopropoxyethanol 462.35
    2,2,2-trifluoroethanol 147.58
    methyl butyrate 1111.18

    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