2-Ethylhexyl 3-mercaptopropionate

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  • Identifiers

    CAS number
    50448-95-8

    Molecular formula
    C11H22O2S

    SMILES
    CCCCC(CC)COC(=O)CCS

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 84.86%
    Tropical 66.17%
    Sulfurous 65.33%
    Cheesy 39.43%
    Black currant 34.58%
    Grapefruit 31.35%
    Savory 30.97%
    Herbal 30.14%
    Meaty 30.0%
    Peach 29.88%

     

    Flavor
    Fruity 52.25%
    Green 43.73%
    Tropical 36.7%
    Oily 35.04%
    Cheese 33.72%
    Waxy 30.98%
    Fatty 30.3%
    Herbal 27.63%
    Mushroom 26.29%
    Sulfury 25.21%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.91 (neutral)

    Molecular weight
    218.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    270°C

    Flash point

    • 100.45 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 50448-95-8
    • 2-Ethylhexyl 3-mercaptopropionate
    • 2-ethylhexyl 3-mercaptopropanoate
    • 2-Ethylhexyl 3-sulfanylpropanoate
    • 3-Mercaptopropionic Acid 2-Ethylhexyl Ester
    • Propanoic acid, 3-mercapto-, 2-ethylhexyl ester
    • OW5186THXB
    • 2-Octyl 3-Mercaptopropionate
    • EINECS 256-589-1
    • MFCD00087933
    • FEMA NO. 4588
    • DTXSID30866151
    • 2-ETHYLHEXYL .BETA.-MERCAPTOPROPIONATE
    • (+/-)-2-ETHYLHEXYL 3-MERCAPTOPROPIONATE
    • 2-ETHYLHEXYL 3-MERCAPTOPROPIONATE, (+/-)-
    • .BETA.-MERCAPTOPROPIONIC ACID 2-ETHYLHEXYL ESTER
    • UNII-OW5186THXB
    • 3-mercaptopropionic acid 2-ethyhexyl ester
    • SCHEMBL301400
    • 2-ethylhexyl3-mercaptopropanoate
    • 2-Ethylhexyl-3-mercaptopropionat
    • SUODCTNNAKSRHB-UHFFFAOYSA-
    • DTXCID50814472
    • 2-Ethylhexyl 3-sulfanylpropanoate #
    • AKOS024334279
    • FE62968
    • AS-75628
    • DA-26218
    • SY054044
    • 3-Mercaptopropionic acid 2-ethylhexylester
    • 2-ETHYLHEXYL BETA-MERCAPTOPROPIONATE
    • 3-Mercapto-propionic acid 2-ethylhexyl ester
    • CS-0134282
    • M1067
    • NS00057544
    • 3-mercapto-propionic acid 2-ethyl-hexyl ester
    • D97762
    • BETA-MERCAPTOPROPIONIC ACID 2-ETHYLHEXYL ESTER
    • Q27285880
    • 256-589-1
    • 3-Mercaptopropionic acid 2-ethylhexyl ester;3-Mercaptopropionic acid octyl ester;2-Octyl 3-mercaptopropionate
    • InChI=1/C11H22O2S/c1-3-5-6-10(4-2)9-13-11(12)7-8-14/h10,14H,3-9H2,1-2H3

  • Applications

    2-Ethylhexyl 3-mercaptopropionate (CAS 50448-95-8) is used primarily as a sulfur-containing intermediate and reactive component in polymer and coating chemistries. In industrial manufacturing, it can function as a chain-transfer agent or reactive diluent in radical polymerizations, helping to control molecular weight and tailor formulation viscosity. Its thiol group enables participation in thiol-ene crosslinking reactions in UV- or heat-curable coatings and adhesives, providing opportunities for network formation and improved performance. It is also employed as an intermediate in the synthesis of specialty esters and sulfur-containing polymers, and as a processing additive to improve compatibility and processing in coatings and plastics formulations. Use is typically as an intermediate and processing additive, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3200.3
    methanol 3213.73
    isopropanol 2582.17
    water 0.28
    ethyl acetate 2117.41
    n-propanol 1985.41
    acetone 5611.41
    n-butanol 1675.95
    acetonitrile 2128.84
    DMF 3013.79
    toluene 770.26
    isobutanol 1493.32
    1,4-dioxane 2720.51
    methyl acetate 1909.9
    THF 3904.74
    2-butanone 3007.77
    n-pentanol 1240.13
    sec-butanol 1851.15
    n-hexane 120.0
    ethylene glycol 219.68
    NMP 2049.7
    cyclohexane 302.82
    DMSO 3835.35
    n-butyl acetate 1583.82
    n-octanol 424.89
    chloroform 4239.2
    n-propyl acetate 1472.98
    acetic acid 2182.69
    dichloromethane 3736.69
    cyclohexanone 3847.64
    propylene glycol 444.93
    isopropyl acetate 1268.64
    DMAc 1780.47
    2-ethoxyethanol 1265.86
    isopentanol 1456.26
    n-heptane 53.48
    ethyl formate 1151.4
    1,2-dichloroethane 2674.08
    n-hexanol 976.83
    2-methoxyethanol 1952.47
    isobutyl acetate 862.07
    tetrachloromethane 484.28
    n-pentyl acetate 931.73
    transcutol 3808.61
    n-heptanol 396.59
    ethylbenzene 384.19
    MIBK 1097.39
    2-propoxyethanol 1247.05
    tert-butanol 2408.23
    MTBE 1974.67
    2-butoxyethanol 740.68
    propionic acid 1285.58
    o-xylene 450.67
    formic acid 397.9
    diethyl ether 1918.54
    m-xylene 482.39
    p-xylene 609.72
    chlorobenzene 1275.01
    dimethyl carbonate 320.47
    n-octane 30.41
    formamide 636.17
    cyclopentanone 3246.52
    2-pentanone 2324.47
    anisole 797.37
    cyclopentyl methyl ether 1390.6
    gamma-butyrolactone 2784.96
    1-methoxy-2-propanol 1418.57
    pyridine 2719.27
    3-pentanone 1175.57
    furfural 2076.99
    n-dodecane 26.31
    diethylene glycol 787.73
    diisopropyl ether 415.78
    tert-amyl alcohol 1663.62
    acetylacetone 1956.84
    n-hexadecane 31.63
    acetophenone 853.08
    methyl propionate 1102.83
    isopentyl acetate 1280.54
    trichloroethylene 4769.72
    n-nonanol 345.72
    cyclohexanol 1598.66
    benzyl alcohol 762.61
    2-ethylhexanol 489.05
    isooctanol 340.7
    dipropyl ether 499.79
    1,2-dichlorobenzene 978.8
    ethyl lactate 363.4
    propylene carbonate 1374.07
    n-methylformamide 1218.7
    2-pentanol 1195.38
    n-pentane 99.76
    1-propoxy-2-propanol 945.3
    1-methoxy-2-propyl acetate 989.85
    2-(2-methoxypropoxy) propanol 594.94
    mesitylene 288.55
    ε-caprolactone 2428.34
    p-cymene 213.64
    epichlorohydrin 2980.28
    1,1,1-trichloroethane 2451.87
    2-aminoethanol 592.21
    morpholine-4-carbaldehyde 1893.75
    sulfolane 2639.52
    2,2,4-trimethylpentane 59.22
    2-methyltetrahydrofuran 2815.27
    n-hexyl acetate 1064.53
    isooctane 49.14
    2-(2-butoxyethoxy)ethanol 910.36
    sec-butyl acetate 846.75
    tert-butyl acetate 1145.78
    decalin 105.37
    glycerin 478.31
    diglyme 1883.29
    acrylic acid 942.52
    isopropyl myristate 310.99
    n-butyric acid 2170.25
    acetyl acetate 1063.51
    di(2-ethylhexyl) phthalate 292.07
    ethyl propionate 825.89
    nitromethane 3157.89
    1,2-diethoxyethane 1291.99
    benzonitrile 1174.18
    trioctyl phosphate 214.13
    1-bromopropane 1577.9
    gamma-valerolactone 3252.98
    n-decanol 227.04
    triethyl phosphate 264.87
    4-methyl-2-pentanol 538.38
    propionitrile 1314.68
    vinylene carbonate 1232.28
    1,1,2-trichlorotrifluoroethane 1746.31
    DMS 674.07
    cumene 240.81
    2-octanol 325.91
    2-hexanone 1590.54
    octyl acetate 401.0
    limonene 358.62
    1,2-dimethoxyethane 2274.58
    ethyl orthosilicate 258.51
    tributyl phosphate 280.3
    diacetone alcohol 1130.77
    N,N-dimethylaniline 454.16
    acrylonitrile 1455.96
    aniline 909.55
    1,3-propanediol 1038.56
    bromobenzene 1383.83
    dibromomethane 2648.97
    1,1,2,2-tetrachloroethane 3601.3
    2-methyl-cyclohexyl acetate 542.71
    tetrabutyl urea 347.06
    diisobutyl methanol 283.98
    2-phenylethanol 661.99
    styrene 599.94
    dioctyl adipate 469.93
    dimethyl sulfate 524.29
    ethyl butyrate 762.4
    methyl lactate 419.6
    butyl lactate 584.07
    diethyl carbonate 439.77
    propanediol butyl ether 776.98
    triethyl orthoformate 435.54
    p-tert-butyltoluene 205.25
    methyl 4-tert-butylbenzoate 548.49
    morpholine 3350.93
    tert-butylamine 1203.5
    n-dodecanol 162.42
    dimethoxymethane 1166.13
    ethylene carbonate 1090.48
    cyrene 567.95
    2-ethoxyethyl acetate 1069.65
    2-ethylhexyl acetate 872.61
    1,2,4-trichlorobenzene 1174.25
    4-methylpyridine 2476.41
    dibutyl ether 612.87
    2,6-dimethyl-4-heptanol 283.98
    DEF 1645.94
    dimethyl isosorbide 925.5
    tetrachloroethylene 2174.6
    eugenol 563.36
    triacetin 847.17
    span 80 627.64
    1,4-butanediol 460.6
    1,1-dichloroethane 3249.24
    2-methyl-1-pentanol 974.59
    methyl formate 873.64
    2-methyl-1-butanol 1226.76
    n-decane 51.16
    butyronitrile 1800.15
    3,7-dimethyl-1-octanol 414.68
    1-chlorooctane 290.02
    1-chlorotetradecane 94.22
    n-nonane 49.86
    undecane 34.42
    tert-butylcyclohexane 90.61
    cyclooctane 58.48
    cyclopentanol 1520.29
    tetrahydropyran 3640.97
    tert-amyl methyl ether 965.99
    2,5,8-trioxanonane 1028.68
    1-hexene 699.67
    2-isopropoxyethanol 918.4
    2,2,2-trifluoroethanol 450.68
    methyl butyrate 1432.77

    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