3-(Methylthio)propyl mercaptoacetate

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  • Identifiers

    CAS number
    852997-30-9

    Molecular formula
    C6H12O2S2

    SMILES
    CSCCCOC(=O)CS

  • Odor profile

    Fragrance
    Sulfurous 79.02%
    Sweet 62.53%
    Meaty 60.45%
    Onion 59.25%
    Vegetable 51.67%
    Savory 51.32%
    Roasted 47.91%
    Alliaceous 47.64%
    Tropical 47.19%
    Garlic 44.51%

     

    Flavor
    Sulfurous 49.8%
    Sulfury 49.71%
    Onion 41.55%
    Vegetable 41.21%
    Cabbage 36.48%
    Potato 35.49%
    Roasted 32.94%
    Tomato 32.52%
    Cheese 32.19%
    Cooked 31.57%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    7.75 (neutral)

    Molecular weight
    180.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    270°C

    Flash point

    • 104.92 ˚C est.

    Solubility expt.

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

  • Synonyms

    • 852997-30-9
    • 3-(METHYLTHIO)PROPYL MERCAPTOACETATE
    • 3-Methylsulfanylpropyl 2-sulfanylacetate
    • FEMA No. 4561
    • UNII-3RI9Z9IR02
    • 3RI9Z9IR02
    • Acetic acid, mercapto-, 3-(methylthio)propyl ester
    • Acetic acid, 2-mercapto-, 3-(methylthio)propyl ester
    • DTXSID50234499
    • 3-(Methylsulfanyl)propyl sulfanylacetate acetic acid, mercapto-,3-(methylthio)propyl ester
    • SCHEMBL18339316
    • DTXCID00156990
    • MFCD19440668
    • AKOS025396918
    • AS-76001
    • Q27257941
    • 801-645-8

  • Applications

    3-(Methylthio)propyl mercaptoacetate (CAS 852997-30-9) is primarily used as a sulfur-containing intermediate for organic synthesis, enabling the introduction of thiol functionality into polymer precursors and crosslinked networks. In polymer science and coatings, it is commonly used as a reagent in thiol-ene reactions to form crosslinked networks and as a component in paints, coatings, and adhesives formulations. Owing to its mercapto and ester functionalities, it also serves as a building block for sulfur-containing monomers used in specialty plastics and elastomers. Additionally, it may be evaluated in fragrance chemistry as an odor-active intermediate and could be used to generate sulfur-containing fragrance components, while it may find uses in advanced materials or electronics-related formulations as a precursor for sulfur-containing materials or related applications. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 772.01
    methanol 1110.09
    isopropanol 463.98
    water 3.57
    ethyl acetate 379.38
    n-propanol 462.41
    acetone 1521.81
    n-butanol 396.0
    acetonitrile 614.55
    DMF 1787.46
    toluene 245.98
    isobutanol 318.4
    1,4-dioxane 969.88
    methyl acetate 469.76
    THF 1168.98
    2-butanone 670.57
    n-pentanol 339.17
    sec-butanol 344.32
    n-hexane 52.27
    ethylene glycol 261.97
    NMP 1151.42
    cyclohexane 108.55
    DMSO 2885.04
    n-butyl acetate 338.18
    n-octanol 146.7
    chloroform 929.48
    n-propyl acetate 337.05
    acetic acid 1366.87
    dichloromethane 797.04
    cyclohexanone 1038.84
    propylene glycol 245.28
    isopropyl acetate 237.59
    DMAc 1096.13
    2-ethoxyethanol 629.51
    isopentanol 328.55
    n-heptane 31.56
    ethyl formate 346.14
    1,2-dichloroethane 618.43
    n-hexanol 248.48
    2-methoxyethanol 1026.75
    isobutyl acetate 207.43
    tetrachloromethane 163.12
    n-pentyl acetate 234.17
    transcutol 2210.31
    n-heptanol 114.1
    ethylbenzene 128.15
    MIBK 281.04
    2-propoxyethanol 468.89
    tert-butanol 532.67
    MTBE 381.64
    2-butoxyethanol 275.33
    propionic acid 498.06
    o-xylene 166.6
    formic acid 624.54
    diethyl ether 390.13
    m-xylene 160.87
    p-xylene 184.41
    chlorobenzene 371.22
    dimethyl carbonate 160.91
    n-octane 13.69
    formamide 800.23
    cyclopentanone 1038.43
    2-pentanone 485.26
    anisole 329.83
    cyclopentyl methyl ether 446.06
    gamma-butyrolactone 896.38
    1-methoxy-2-propanol 589.43
    pyridine 799.21
    3-pentanone 347.5
    furfural 1044.88
    n-dodecane 12.16
    diethylene glycol 485.64
    diisopropyl ether 103.02
    tert-amyl alcohol 384.78
    acetylacetone 655.06
    n-hexadecane 14.16
    acetophenone 380.49
    methyl propionate 302.5
    isopentyl acetate 294.66
    trichloroethylene 1267.74
    n-nonanol 128.65
    cyclohexanol 409.58
    benzyl alcohol 325.93
    2-ethylhexanol 161.07
    isooctanol 98.77
    dipropyl ether 177.12
    1,2-dichlorobenzene 336.2
    ethyl lactate 164.74
    propylene carbonate 434.41
    n-methylformamide 736.43
    2-pentanol 231.94
    n-pentane 42.93
    1-propoxy-2-propanol 332.41
    1-methoxy-2-propyl acetate 318.26
    2-(2-methoxypropoxy) propanol 362.93
    mesitylene 109.14
    ε-caprolactone 645.62
    p-cymene 90.32
    epichlorohydrin 806.69
    1,1,1-trichloroethane 527.28
    2-aminoethanol 417.73
    morpholine-4-carbaldehyde 1130.66
    sulfolane 1254.86
    2,2,4-trimethylpentane 24.29
    2-methyltetrahydrofuran 711.79
    n-hexyl acetate 310.67
    isooctane 16.77
    2-(2-butoxyethoxy)ethanol 511.11
    sec-butyl acetate 198.82
    tert-butyl acetate 304.57
    decalin 42.05
    glycerin 377.89
    diglyme 988.26
    acrylic acid 554.26
    isopropyl myristate 116.13
    n-butyric acid 547.26
    acetyl acetate 314.52
    di(2-ethylhexyl) phthalate 138.77
    ethyl propionate 223.23
    nitromethane 1661.05
    1,2-diethoxyethane 497.59
    benzonitrile 437.88
    trioctyl phosphate 91.3
    1-bromopropane 310.55
    gamma-valerolactone 1246.15
    n-decanol 94.22
    triethyl phosphate 124.35
    4-methyl-2-pentanol 139.72
    propionitrile 336.18
    vinylene carbonate 460.81
    1,1,2-trichlorotrifluoroethane 796.97
    DMS 268.17
    cumene 88.95
    2-octanol 94.41
    2-hexanone 432.49
    octyl acetate 145.14
    limonene 139.5
    1,2-dimethoxyethane 986.86
    ethyl orthosilicate 120.56
    tributyl phosphate 125.87
    diacetone alcohol 388.63
    N,N-dimethylaniline 251.58
    acrylonitrile 479.39
    aniline 375.06
    1,3-propanediol 471.69
    bromobenzene 353.04
    dibromomethane 542.21
    1,1,2,2-tetrachloroethane 912.09
    2-methyl-cyclohexyl acetate 201.24
    tetrabutyl urea 195.1
    diisobutyl methanol 100.36
    2-phenylethanol 251.26
    styrene 200.12
    dioctyl adipate 203.87
    dimethyl sulfate 338.72
    ethyl butyrate 222.35
    methyl lactate 212.56
    butyl lactate 219.64
    diethyl carbonate 157.62
    propanediol butyl ether 391.59
    triethyl orthoformate 171.51
    p-tert-butyltoluene 85.66
    methyl 4-tert-butylbenzoate 257.55
    morpholine 1125.36
    tert-butylamine 310.41
    n-dodecanol 73.37
    dimethoxymethane 589.58
    ethylene carbonate 368.66
    cyrene 349.85
    2-ethoxyethyl acetate 366.64
    2-ethylhexyl acetate 236.57
    1,2,4-trichlorobenzene 426.05
    4-methylpyridine 719.37
    dibutyl ether 193.19
    2,6-dimethyl-4-heptanol 100.36
    DEF 586.48
    dimethyl isosorbide 483.18
    tetrachloroethylene 683.33
    eugenol 288.98
    triacetin 364.72
    span 80 321.8
    1,4-butanediol 238.84
    1,1-dichloroethane 539.36
    2-methyl-1-pentanol 285.24
    methyl formate 530.89
    2-methyl-1-butanol 302.04
    n-decane 20.67
    butyronitrile 362.31
    3,7-dimethyl-1-octanol 155.47
    1-chlorooctane 92.06
    1-chlorotetradecane 39.93
    n-nonane 20.24
    undecane 15.06
    tert-butylcyclohexane 34.41
    cyclooctane 29.07
    cyclopentanol 446.32
    tetrahydropyran 824.94
    tert-amyl methyl ether 273.36
    2,5,8-trioxanonane 659.13
    1-hexene 177.65
    2-isopropoxyethanol 400.39
    2,2,2-trifluoroethanol 344.83
    methyl butyrate 352.18

    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