Butyl 3-mercaptopropionate

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  • Identifiers

    CAS number
    16215-21-7

    Molecular formula
    C7H14O2S

    SMILES
    CCCCOC(=O)CCS

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 91.95%
    Sulfurous 71.23%
    Tropical 69.21%
    Cheesy 47.48%
    Pineapple 42.25%
    Grape 39.01%
    Ripe 36.36%
    Meaty 35.57%
    Roasted 31.12%
    Sweet 30.36%

     

    Flavor
    Fruity 65.57%
    Pineapple 54.35%
    Sweet 45.99%
    Tropical 40.4%
    Cheese 38.89%
    Fruit 34.38%
    Sulfury 33.89%
    Ripe 32.07%
    Fatty 30.57%
    Berry 29.07%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    7.81 (neutral)

    Molecular weight
    162.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    222°C

    Flash point

    • 77.58 ˚C est.

  • Synonyms

    • Butyl 3-mercaptopropionate
    • Propanoic acid, 3-mercapto-, butyl ester
    • butyl 3-mercaptopropanoate
    • Butyl mercaptopropionate
    • UNII-XC2PI7HKOE
    • XC2PI7HKOE
    • NSC-54830
    • beta-Mercaptopropionic acid, butyl ester
    • DTXSID7044845
    • Propionic acid, 3-mercapto-, butyl ester
    • EINECS 240-343-5
    • NSC 54830
    • DTXCID5024845
    • RefChem:122209
    • Propionic acid, 3-mercapto-, butyl ester (8CI)
    • 240-343-5
    • 16215-21-7
    • butyl 3-sulfanylpropanoate
    • BUTYL3-MERCAPTOPROPIONATE
    • Butyl- 3-mercaptopropionate
    • Propanoic acid,3-mercapto-, butyl ester
    • butyl-3-mercaptopropionate
    • SCHEMBL157557
    • orb2939652
    • SCHEMBL6204997
    • CHEMBL3186821
    • Butyl 3-mercaptopropionate, 98%
    • NSC54830
    • Tox21_301649
    • MFCD00083561
    • AKOS015909964
    • HY-W030286
    • NCGC00256244-01
    • .beta.-Mercaptopropionic acid, butyl ester
    • CAS-16215-21-7
    • DB-297085
    • NS00020591
    • Q27293771
    • F0001-0581
    • 16215-21-7

  • Applications

    Butyl 3-mercaptopropionate (CAS 16215-21-7) is primarily used as a reactive intermediate and multifunctional building block for polymer and coating formulations. In industry, it serves as a thiol-containing monomer/crosslinker for polyurethane, epoxy, and acrylate systems, enabling thiol-ene or Michael-type additions to form networked coatings and adhesives. It can act as a curing agent or reactive diluent in UV- and heat-curable coatings and inks, improving adhesion, flexibility, and chemical resistance. It is often evaluated for use in specialty polymers and elastomer formulations where thiol functionality promotes fast curing and tailored network architectures. Additionally, it may be used as a synthesis intermediate for fragrance or specialty chemical ingredients, with usage governed by formulation constraints and regulatory compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1459.78
    methanol 2192.89
    isopropanol 1109.35
    water 3.73
    ethyl acetate 499.15
    n-propanol 932.15
    acetone 1721.25
    n-butanol 793.06
    acetonitrile 970.14
    DMF 1813.31
    toluene 254.47
    isobutanol 655.58
    1,4-dioxane 1180.02
    methyl acetate 642.14
    THF 1512.49
    2-butanone 838.86
    n-pentanol 612.97
    sec-butanol 781.99
    n-hexane 72.32
    ethylene glycol 315.72
    NMP 1364.94
    cyclohexane 150.83
    DMSO 2121.9
    n-butyl acetate 479.35
    n-octanol 293.34
    chloroform 2042.89
    n-propyl acetate 445.03
    acetic acid 2199.28
    dichloromethane 1638.84
    cyclohexanone 1211.8
    propylene glycol 384.65
    isopropyl acetate 309.18
    DMAc 1128.26
    2-ethoxyethanol 673.88
    isopentanol 589.6
    n-heptane 39.71
    ethyl formate 471.08
    1,2-dichloroethane 909.25
    n-hexanol 462.89
    2-methoxyethanol 1149.55
    isobutyl acetate 278.49
    tetrachloromethane 202.74
    n-pentyl acetate 345.41
    transcutol 1869.27
    n-heptanol 226.03
    ethylbenzene 169.41
    MIBK 320.73
    2-propoxyethanol 622.64
    tert-butanol 998.1
    MTBE 521.53
    2-butoxyethanol 395.98
    propionic acid 840.32
    o-xylene 181.68
    formic acid 581.46
    diethyl ether 486.01
    m-xylene 166.2
    p-xylene 277.72
    chlorobenzene 532.68
    dimethyl carbonate 163.03
    n-octane 22.61
    formamide 677.13
    cyclopentanone 1315.77
    2-pentanone 580.86
    anisole 365.49
    cyclopentyl methyl ether 496.88
    gamma-butyrolactone 1331.47
    1-methoxy-2-propanol 747.5
    pyridine 1161.27
    3-pentanone 378.17
    furfural 1168.39
    n-dodecane 23.11
    diethylene glycol 527.7
    diisopropyl ether 116.54
    tert-amyl alcohol 686.92
    acetylacetone 646.01
    n-hexadecane 26.0
    acetophenone 424.71
    methyl propionate 372.73
    isopentyl acetate 403.49
    trichloroethylene 1935.67
    n-nonanol 234.17
    cyclohexanol 692.94
    benzyl alcohol 436.48
    2-ethylhexanol 245.75
    isooctanol 182.21
    dipropyl ether 216.76
    1,2-dichlorobenzene 435.97
    ethyl lactate 198.69
    propylene carbonate 617.85
    n-methylformamide 863.49
    2-pentanol 479.05
    n-pentane 61.21
    1-propoxy-2-propanol 445.4
    1-methoxy-2-propyl acetate 335.26
    2-(2-methoxypropoxy) propanol 376.59
    mesitylene 108.89
    ε-caprolactone 899.77
    p-cymene 105.27
    epichlorohydrin 1113.22
    1,1,1-trichloroethane 789.53
    2-aminoethanol 556.3
    morpholine-4-carbaldehyde 1126.12
    sulfolane 1444.5
    2,2,4-trimethylpentane 33.57
    2-methyltetrahydrofuran 973.84
    n-hexyl acetate 488.47
    isooctane 24.84
    2-(2-butoxyethoxy)ethanol 548.19
    sec-butyl acetate 251.29
    tert-butyl acetate 337.89
    decalin 55.45
    glycerin 468.76
    diglyme 980.82
    acrylic acid 859.95
    isopropyl myristate 162.37
    n-butyric acid 977.57
    acetyl acetate 388.24
    di(2-ethylhexyl) phthalate 174.2
    ethyl propionate 283.77
    nitromethane 2139.44
    1,2-diethoxyethane 496.79
    benzonitrile 637.47
    trioctyl phosphate 129.84
    1-bromopropane 527.53
    gamma-valerolactone 1400.29
    n-decanol 159.15
    triethyl phosphate 142.57
    4-methyl-2-pentanol 227.44
    propionitrile 583.43
    vinylene carbonate 632.95
    1,1,2-trichlorotrifluoroethane 944.91
    DMS 316.41
    cumene 117.26
    2-octanol 190.7
    2-hexanone 550.28
    octyl acetate 213.16
    limonene 166.33
    1,2-dimethoxyethane 1092.1
    ethyl orthosilicate 137.46
    tributyl phosphate 160.63
    diacetone alcohol 428.0
    N,N-dimethylaniline 264.28
    acrylonitrile 796.56
    aniline 421.35
    1,3-propanediol 705.46
    bromobenzene 516.58
    dibromomethane 1126.32
    1,1,2,2-tetrachloroethane 1370.4
    2-methyl-cyclohexyl acetate 259.37
    tetrabutyl urea 217.62
    diisobutyl methanol 141.81
    2-phenylethanol 330.92
    styrene 267.34
    dioctyl adipate 259.0
    dimethyl sulfate 298.03
    ethyl butyrate 277.09
    methyl lactate 246.35
    butyl lactate 290.79
    diethyl carbonate 196.62
    propanediol butyl ether 510.77
    triethyl orthoformate 197.69
    p-tert-butyltoluene 97.36
    methyl 4-tert-butylbenzoate 301.77
    morpholine 1403.18
    tert-butylamine 551.53
    n-dodecanol 118.43
    dimethoxymethane 543.69
    ethylene carbonate 493.88
    cyrene 377.21
    2-ethoxyethyl acetate 401.92
    2-ethylhexyl acetate 287.38
    1,2,4-trichlorobenzene 544.81
    4-methylpyridine 998.06
    dibutyl ether 297.46
    2,6-dimethyl-4-heptanol 141.81
    DEF 636.91
    dimethyl isosorbide 497.64
    tetrachloroethylene 935.62
    eugenol 349.96
    triacetin 442.72
    span 80 393.68
    1,4-butanediol 342.02
    1,1-dichloroethane 982.38
    2-methyl-1-pentanol 473.51
    methyl formate 591.56
    2-methyl-1-butanol 539.7
    n-decane 39.45
    butyronitrile 700.66
    3,7-dimethyl-1-octanol 241.37
    1-chlorooctane 161.57
    1-chlorotetradecane 62.53
    n-nonane 37.67
    undecane 28.99
    tert-butylcyclohexane 49.61
    cyclooctane 30.08
    cyclopentanol 797.57
    tetrahydropyran 1158.14
    tert-amyl methyl ether 314.21
    2,5,8-trioxanonane 656.8
    1-hexene 315.4
    2-isopropoxyethanol 446.85
    2,2,2-trifluoroethanol 452.9
    methyl butyrate 492.95

    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