2-Hydroxyethylthioacetate

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  • Identifiers

    CAS number
    5512-65-2

    Molecular formula
    C4H8O3S

    SMILES
    C(CSCC(=O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 73.33%
    Meaty 62.42%
    Savory 49.32%
    Roasted 39.94%
    Onion 38.19%
    Cooked 32.01%
    Alliaceous 31.48%
    Garlic 29.64%
    Cheesy 28.25%
    Tropical 28.21%

     

    Flavor
    Odorless 43.84%
    Sulfury 36.54%
    Sulfurous 34.5%
    Roasted 27.09%
    Mild 26.57%
    Cooked 24.6%
    Acidic 24.02%
    Onion 23.57%
    Cabbage 23.51%
    Meaty 23.47%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    -0.2

    pKa est.
    6.22 (neutral)

    Molecular weight
    136.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    345°C

    Flash point

    • 153.77 ˚C est.

  • Synonyms

    • 2-Hydroxyethylthioacetate
    • 5512-65-2
    • DTXSID50203640
    • RefChem:87547
    • DTXCID80126131
    • 2-(2-hydroxyethylsulfanyl)acetic acid
    • 2-((2-Hydroxyethyl)thio)acetic acid
    • [(2-hydroxyethyl)thio]acetic acid
    • 2-[(2-hydroxyethyl)sulfanyl]acetic acid
    • Acetic acid,2-[(2-hydroxyethyl)thio]-
    • SCHEMBL2558913
    • SCHEMBL8355404
    • MFCD07432733
    • AKOS000125217
    • Acetic acid, ((2-hydroxyethyl)thio)-
    • 3-[(2-Hydroxyethyl)sulfanyl]acetic acid
    • [(2-HYDROXYETHYL)SULFANYL]ACETIC ACID
    • 5512-65-2

  • Applications

    2-Hydroxyethylthioacetate (CAS 5512-65-2) is an organic compound bearing a thioester and a hydroxyethyl moiety, commonly used as an intermediate in chemical synthesis. It is often employed as a precursor to form thioester derivatives and other sulfur-containing compounds for industrial organic synthesis. In fragrance and cosmetic contexts, it may be considered as an intermediate or precursor for sulfur-containing fragrance ingredients and as a potential contributor to scent profiles and fixative properties. In polymer and materials science, it can serve as a thioester building block for functionalization or crosslinking of polymer networks. It may also be evaluated as a starting point for pharmaceutical and agrochemical synthesis, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 101.92
    methanol 251.06
    isopropanol 52.04
    water 440.89
    ethyl acetate 17.31
    n-propanol 60.53
    acetone 61.52
    n-butanol 39.41
    acetonitrile 20.64
    DMF 854.7
    toluene 2.0
    isobutanol 30.04
    1,4-dioxane 87.45
    methyl acetate 18.72
    THF 120.79
    2-butanone 21.03
    n-pentanol 23.89
    sec-butanol 25.74
    n-hexane 0.76
    ethylene glycol 341.01
    NMP 518.46
    cyclohexane 1.37
    DMSO 654.4
    n-butyl acetate 13.1
    n-octanol 19.8
    chloroform 1.68
    n-propyl acetate 13.75
    acetic acid 203.98
    dichloromethane 3.58
    cyclohexanone 54.83
    propylene glycol 202.67
    isopropyl acetate 12.81
    DMAc 361.6
    2-ethoxyethanol 142.99
    isopentanol 25.01
    n-heptane 1.98
    ethyl formate 32.31
    1,2-dichloroethane 6.3
    n-hexanol 27.21
    2-methoxyethanol 360.77
    isobutyl acetate 7.8
    tetrachloromethane 0.8
    n-pentyl acetate 13.21
    transcutol 201.99
    n-heptanol 20.05
    ethylbenzene 2.0
    MIBK 16.52
    2-propoxyethanol 124.56
    tert-butanol 50.51
    MTBE 8.05
    2-butoxyethanol 71.0
    propionic acid 99.1
    o-xylene 4.6
    formic acid 381.73
    diethyl ether 8.11
    m-xylene 4.22
    p-xylene 2.7
    chlorobenzene 2.59
    dimethyl carbonate 30.5
    n-octane 0.83
    formamide 372.67
    cyclopentanone 97.86
    2-pentanone 24.29
    anisole 10.14
    cyclopentyl methyl ether 31.7
    gamma-butyrolactone 156.11
    1-methoxy-2-propanol 203.54
    pyridine 19.4
    3-pentanone 14.14
    furfural 137.54
    n-dodecane 0.87
    diethylene glycol 226.92
    diisopropyl ether 3.79
    tert-amyl alcohol 25.68
    acetylacetone 47.84
    n-hexadecane 0.94
    acetophenone 20.4
    methyl propionate 32.36
    isopentyl acetate 10.76
    trichloroethylene 7.33
    n-nonanol 17.83
    cyclohexanol 33.61
    benzyl alcohol 25.16
    2-ethylhexanol 12.22
    isooctanol 13.3
    dipropyl ether 12.61
    1,2-dichlorobenzene 4.26
    ethyl lactate 35.6
    propylene carbonate 56.82
    n-methylformamide 310.21
    2-pentanol 18.06
    n-pentane 0.92
    1-propoxy-2-propanol 75.88
    1-methoxy-2-propyl acetate 34.71
    2-(2-methoxypropoxy) propanol 69.14
    mesitylene 4.42
    ε-caprolactone 62.92
    p-cymene 4.13
    epichlorohydrin 68.87
    1,1,1-trichloroethane 2.15
    2-aminoethanol 298.24
    morpholine-4-carbaldehyde 401.58
    sulfolane 276.45
    2,2,4-trimethylpentane 0.65
    2-methyltetrahydrofuran 35.84
    n-hexyl acetate 20.27
    isooctane 0.69
    2-(2-butoxyethoxy)ethanol 104.51
    sec-butyl acetate 7.32
    tert-butyl acetate 16.91
    decalin 1.05
    glycerin 406.54
    diglyme 143.24
    acrylic acid 139.23
    isopropyl myristate 8.92
    n-butyric acid 67.34
    acetyl acetate 14.63
    di(2-ethylhexyl) phthalate 17.47
    ethyl propionate 14.6
    nitromethane 193.18
    1,2-diethoxyethane 20.64
    benzonitrile 13.32
    trioctyl phosphate 15.22
    1-bromopropane 1.93
    gamma-valerolactone 220.19
    n-decanol 13.41
    triethyl phosphate 12.48
    4-methyl-2-pentanol 11.86
    propionitrile 13.44
    vinylene carbonate 48.81
    1,1,2-trichlorotrifluoroethane 112.42
    DMS 22.04
    cumene 2.73
    2-octanol 10.38
    2-hexanone 13.16
    octyl acetate 14.02
    limonene 6.43
    1,2-dimethoxyethane 104.26
    ethyl orthosilicate 10.88
    tributyl phosphate 14.22
    diacetone alcohol 62.04
    N,N-dimethylaniline 15.98
    acrylonitrile 31.15
    aniline 12.2
    1,3-propanediol 212.0
    bromobenzene 1.52
    dibromomethane 1.89
    1,1,2,2-tetrachloroethane 8.4
    2-methyl-cyclohexyl acetate 15.14
    tetrabutyl urea 29.56
    diisobutyl methanol 9.07
    2-phenylethanol 22.35
    styrene 1.98
    dioctyl adipate 19.23
    dimethyl sulfate 80.59
    ethyl butyrate 13.57
    methyl lactate 92.49
    butyl lactate 31.51
    diethyl carbonate 9.58
    propanediol butyl ether 94.08
    triethyl orthoformate 13.42
    p-tert-butyltoluene 4.21
    methyl 4-tert-butylbenzoate 39.4
    morpholine 136.5
    tert-butylamine 15.79
    n-dodecanol 10.19
    dimethoxymethane 150.15
    ethylene carbonate 40.38
    cyrene 109.61
    2-ethoxyethyl acetate 22.27
    2-ethylhexyl acetate 7.68
    1,2,4-trichlorobenzene 6.07
    4-methylpyridine 16.73
    dibutyl ether 8.34
    2,6-dimethyl-4-heptanol 9.07
    DEF 82.56
    dimethyl isosorbide 102.87
    tetrachloroethylene 6.63
    eugenol 55.62
    triacetin 36.99
    span 80 76.13
    1,4-butanediol 91.91
    1,1-dichloroethane 2.17
    2-methyl-1-pentanol 14.21
    methyl formate 162.65
    2-methyl-1-butanol 21.23
    n-decane 1.22
    butyronitrile 13.64
    3,7-dimethyl-1-octanol 13.13
    1-chlorooctane 3.95
    1-chlorotetradecane 2.11
    n-nonane 1.08
    undecane 1.0
    tert-butylcyclohexane 1.0
    cyclooctane 0.94
    cyclopentanol 61.68
    tetrahydropyran 26.11
    tert-amyl methyl ether 8.87
    2,5,8-trioxanonane 126.04
    1-hexene 1.8
    2-isopropoxyethanol 65.13
    2,2,2-trifluoroethanol 103.02
    methyl butyrate 21.16

    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