Benzyl 2-sulfanylacetate

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  • Identifiers

    CAS number
    7383-63-3

    Molecular formula
    C9H10O2S

    SMILES
    C1=CC=C(C=C1)COC(=O)CS

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 63.01%
    Sulfurous 61.05%
    Tropical 41.84%
    Green 40.12%
    Meaty 37.7%
    Roasted 36.07%
    Sweet 35.24%
    Savory 31.61%
    Vegetable 30.97%
    Onion 29.68%

     

    Flavor
    Fruity 73.38%
    Sweet 71.08%
    Floral 47.46%
    Grape 37.39%
    Balsam 34.98%
    Berry 32.93%
    Strawberry 31.99%
    Powdery 31.43%
    Musty 30.2%
    Oily 29.63%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    7.29 (neutral)

    Molecular weight
    182.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    276°C

    Flash point

    • 121.63 ˚C est.

  • Synonyms

    • Mercaptoacetic acid benzyl ester
    • 7383-63-3
    • benzyl 2-sulfanylacetate
    • Acetic acid, mercapto-, phenylmethyl ester
    • benzyl 2-mercaptoacetate
    • Benzyl mercaptoacetate
    • Mercaptoaceticacidbenzylester
    • SCHEMBL498454
    • DTXSID00330692
    • XTCXSNIRIUQZLY-UHFFFAOYSA-N
    • HAA38363
    • AKOS006294893
    • AS-61200
    • D96019
    • EN300-190456
    • 867-779-4

  • Applications

    Benzyl 2-sulfanylacetate is typically used as a sulfur-containing building block and synthetic intermediate in organic chemistry: it provides a benzyl-protected carboxylate while retaining a free thiol (sulfanyl) group for further functionalization; it serves as a precursor for thiol-ene polymerization and for crosslinking systems in coatings, adhesives, and specialty polymers; in fragrance and cosmetics research it may be evaluated as a fragrance- or odorant-related intermediate due to its thiol functionality; it can be a starting material for the synthesis of sulfur-containing pharmaceutical intermediates; and, where permitted by regulation, it may be used in other niche synthetic routes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 164.93
    methanol 232.34
    isopropanol 71.64
    water 0.88
    ethyl acetate 108.47
    n-propanol 87.71
    acetone 166.9
    n-butanol 72.93
    acetonitrile 123.08
    DMF 256.09
    toluene 36.29
    isobutanol 49.36
    1,4-dioxane 257.31
    methyl acetate 139.12
    THF 186.23
    2-butanone 132.36
    n-pentanol 80.71
    sec-butanol 62.44
    n-hexane 2.92
    ethylene glycol 61.38
    NMP 127.36
    cyclohexane 4.54
    DMSO 387.87
    n-butyl acetate 88.37
    n-octanol 34.9
    chloroform 230.65
    n-propyl acetate 101.68
    acetic acid 208.15
    dichloromethane 211.86
    cyclohexanone 129.89
    propylene glycol 48.97
    isopropyl acetate 59.54
    DMAc 307.53
    2-ethoxyethanol 185.88
    isopentanol 68.63
    n-heptane 3.64
    ethyl formate 74.36
    1,2-dichloroethane 161.75
    n-hexanol 61.66
    2-methoxyethanol 235.14
    isobutyl acetate 63.55
    tetrachloromethane 13.04
    n-pentyl acetate 45.9
    transcutol 926.58
    n-heptanol 32.6
    ethylbenzene 31.87
    MIBK 65.99
    2-propoxyethanol 126.85
    tert-butanol 94.46
    MTBE 66.85
    2-butoxyethanol 88.25
    propionic acid 82.92
    o-xylene 31.08
    formic acid 98.67
    diethyl ether 82.91
    m-xylene 28.56
    p-xylene 39.2
    chlorobenzene 64.04
    dimethyl carbonate 47.31
    n-octane 1.92
    formamide 180.38
    cyclopentanone 131.8
    2-pentanone 84.14
    anisole 101.43
    cyclopentyl methyl ether 58.72
    gamma-butyrolactone 155.42
    1-methoxy-2-propanol 133.57
    pyridine 178.62
    3-pentanone 67.84
    furfural 203.05
    n-dodecane 2.57
    diethylene glycol 145.53
    diisopropyl ether 20.3
    tert-amyl alcohol 78.41
    acetylacetone 136.47
    n-hexadecane 2.9
    acetophenone 105.09
    methyl propionate 77.44
    isopentyl acetate 76.27
    trichloroethylene 309.43
    n-nonanol 33.0
    cyclohexanol 49.18
    benzyl alcohol 87.92
    2-ethylhexanol 42.3
    isooctanol 28.84
    dipropyl ether 42.75
    1,2-dichlorobenzene 66.75
    ethyl lactate 52.35
    propylene carbonate 91.38
    n-methylformamide 114.44
    2-pentanol 45.25
    n-pentane 2.21
    1-propoxy-2-propanol 82.02
    1-methoxy-2-propyl acetate 91.91
    2-(2-methoxypropoxy) propanol 118.71
    mesitylene 19.69
    ε-caprolactone 111.56
    p-cymene 21.76
    epichlorohydrin 210.48
    1,1,1-trichloroethane 75.37
    2-aminoethanol 92.32
    morpholine-4-carbaldehyde 238.4
    sulfolane 178.97
    2,2,4-trimethylpentane 3.17
    2-methyltetrahydrofuran 101.38
    n-hexyl acetate 65.39
    isooctane 2.36
    2-(2-butoxyethoxy)ethanol 173.38
    sec-butyl acetate 64.64
    tert-butyl acetate 70.33
    decalin 5.41
    glycerin 83.9
    diglyme 338.49
    acrylic acid 92.05
    isopropyl myristate 30.78
    n-butyric acid 92.71
    acetyl acetate 79.54
    di(2-ethylhexyl) phthalate 36.34
    ethyl propionate 71.23
    nitromethane 305.39
    1,2-diethoxyethane 154.45
    benzonitrile 85.75
    trioctyl phosphate 22.99
    1-bromopropane 52.89
    gamma-valerolactone 197.57
    n-decanol 25.57
    triethyl phosphate 39.84
    4-methyl-2-pentanol 34.57
    propionitrile 76.39
    vinylene carbonate 98.5
    1,1,2-trichlorotrifluoroethane 179.19
    DMS 80.01
    cumene 24.7
    2-octanol 21.14
    2-hexanone 95.79
    octyl acetate 36.26
    limonene 28.92
    1,2-dimethoxyethane 270.07
    ethyl orthosilicate 38.21
    tributyl phosphate 31.27
    diacetone alcohol 98.77
    N,N-dimethylaniline 71.92
    acrylonitrile 108.79
    aniline 62.16
    1,3-propanediol 112.81
    bromobenzene 55.31
    dibromomethane 113.44
    1,1,2,2-tetrachloroethane 231.9
    2-methyl-cyclohexyl acetate 58.55
    tetrabutyl urea 46.1
    diisobutyl methanol 26.54
    2-phenylethanol 66.79
    styrene 45.85
    dioctyl adipate 55.74
    dimethyl sulfate 86.11
    ethyl butyrate 68.86
    methyl lactate 55.91
    butyl lactate 50.61
    diethyl carbonate 54.12
    propanediol butyl ether 101.69
    triethyl orthoformate 51.69
    p-tert-butyltoluene 20.18
    methyl 4-tert-butylbenzoate 74.35
    morpholine 229.17
    tert-butylamine 48.66
    n-dodecanol 20.25
    dimethoxymethane 140.37
    ethylene carbonate 73.52
    cyrene 100.99
    2-ethoxyethyl acetate 92.16
    2-ethylhexyl acetate 60.16
    1,2,4-trichlorobenzene 86.04
    4-methylpyridine 127.29
    dibutyl ether 46.56
    2,6-dimethyl-4-heptanol 26.54
    DEF 119.95
    dimethyl isosorbide 146.01
    tetrachloroethylene 142.48
    eugenol 87.19
    triacetin 99.06
    span 80 82.49
    1,4-butanediol 55.78
    1,1-dichloroethane 98.03
    2-methyl-1-pentanol 72.8
    methyl formate 89.84
    2-methyl-1-butanol 57.72
    n-decane 3.67
    butyronitrile 68.21
    3,7-dimethyl-1-octanol 39.21
    1-chlorooctane 18.94
    1-chlorotetradecane 9.09
    n-nonane 2.97
    undecane 2.99
    tert-butylcyclohexane 5.38
    cyclooctane 1.85
    cyclopentanol 47.04
    tetrahydropyran 127.25
    tert-amyl methyl ether 55.8
    2,5,8-trioxanonane 236.25
    1-hexene 21.32
    2-isopropoxyethanol 121.53
    2,2,2-trifluoroethanol 58.46
    methyl butyrate 97.8

    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