Acetic acid, 2-(2-furanylthio)-, methyl ester

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  • Identifiers

    CAS number
    16003-16-0

    Molecular formula
    C7H8O3S

    SMILES
    COC(=O)CSC1=CC=CO1

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 70.98%
    Roasted 58.41%
    Coffee 55.4%
    Meaty 53.66%
    Fruity 48.66%
    Nutty 47.09%
    Burnt 40.47%
    Savory 38.96%
    Onion 36.63%
    Cooked 36.52%

     

    Flavor
    Fruity 57.62%
    Sulfury 43.66%
    Coffee 42.32%
    Roasted 42.2%
    Meaty 39.35%
    Nutty 38.85%
    Cooked 33.29%
    Mushroom 32.12%
    Onion 31.09%
    Roast 30.34%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    5.82 (weak acid)

    Molecular weight
    172.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    253°C

    Flash point

    • 100.23 ˚C est.

  • Synonyms

    • Acetic acid, (2-furanylthio)-, methyl ester
    • 16003-16-0
    • Methyl (2-furylthio)acetate
    • Methyl 2-(furylthio)acetate
    • VL5FC4TFH5
    • EINECS 240-137-5
    • Acetic acid, 2-(2-furanylthio)-, methyl ester
    • DTXSID4065991
    • RefChem:552093
    • DTXCID1035153
    • 240-137-5
    • methyl 2-(furan-2-ylsulfanyl)acetate
    • UNII-VL5FC4TFH5
    • Methyl(2-furylthio)acetate
    • PZXUQUVMTNDLBH-UHFFFAOYSA-N
    • Methyl [(furan-2-yl)sulfanyl]acetate
    • NS00053785
    • 16003-16-0

  • Applications

    Acetic acid, 2-(2-furanylthio)-, methyl ester (CAS 16003-16-0) is primarily used as an intermediate and building block for furylthio-containing compounds, with potential applications across fragrance and flavor, cosmetics/personal care, household products, and industrial manufacturing. It may serve as a fragrance ingredient or aroma material in perfumes and flavor formulations; it can be evaluated for use in cosmetics/personal care as an aroma component or synthetic precursor; in household and cleaning products it may act as a fragrance additive; in industrial manufacturing it functions as a building block or precursor for further synthesis of furylthio derivatives and polymers; and it may be considered as a pharmaceutical synthesis intermediate, depending on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 125.54
    methanol 213.47
    isopropanol 93.12
    water 9.38
    ethyl acetate 215.83
    n-propanol 88.01
    acetone 296.94
    n-butanol 82.44
    acetonitrile 300.67
    DMF 661.49
    toluene 97.5
    isobutanol 77.52
    1,4-dioxane 690.26
    methyl acetate 322.75
    THF 455.72
    2-butanone 227.02
    n-pentanol 66.54
    sec-butanol 89.47
    n-hexane 4.07
    ethylene glycol 77.96
    NMP 628.18
    cyclohexane 15.35
    DMSO 574.63
    n-butyl acetate 72.54
    n-octanol 37.51
    chloroform 296.7
    n-propyl acetate 107.27
    acetic acid 258.34
    dichloromethane 398.95
    cyclohexanone 265.53
    propylene glycol 51.33
    isopropyl acetate 108.92
    DMAc 992.28
    2-ethoxyethanol 277.43
    isopentanol 87.4
    n-heptane 5.76
    ethyl formate 153.62
    1,2-dichloroethane 220.54
    n-hexanol 41.66
    2-methoxyethanol 427.93
    isobutyl acetate 69.92
    tetrachloromethane 30.09
    n-pentyl acetate 49.5
    transcutol 552.08
    n-heptanol 28.62
    ethylbenzene 53.8
    MIBK 85.68
    2-propoxyethanol 140.84
    tert-butanol 174.53
    MTBE 180.48
    2-butoxyethanol 89.92
    propionic acid 124.39
    o-xylene 81.62
    formic acid 208.57
    diethyl ether 144.52
    m-xylene 56.4
    p-xylene 81.03
    chlorobenzene 126.83
    dimethyl carbonate 153.43
    n-octane 3.27
    formamide 467.35
    cyclopentanone 307.37
    2-pentanone 124.85
    anisole 220.15
    cyclopentyl methyl ether 184.75
    gamma-butyrolactone 419.79
    1-methoxy-2-propanol 209.04
    pyridine 379.65
    3-pentanone 138.29
    furfural 519.81
    n-dodecane 4.32
    diethylene glycol 174.58
    diisopropyl ether 39.96
    tert-amyl alcohol 147.62
    acetylacetone 224.71
    n-hexadecane 5.0
    acetophenone 201.58
    methyl propionate 183.51
    isopentyl acetate 74.77
    trichloroethylene 440.05
    n-nonanol 36.71
    cyclohexanol 112.51
    benzyl alcohol 148.34
    2-ethylhexanol 38.15
    isooctanol 28.34
    dipropyl ether 52.49
    1,2-dichlorobenzene 128.86
    ethyl lactate 68.16
    propylene carbonate 195.57
    n-methylformamide 299.49
    2-pentanol 55.66
    n-pentane 5.15
    1-propoxy-2-propanol 85.52
    1-methoxy-2-propyl acetate 117.04
    2-(2-methoxypropoxy) propanol 152.27
    mesitylene 35.34
    ε-caprolactone 233.49
    p-cymene 29.55
    epichlorohydrin 489.88
    1,1,1-trichloroethane 168.26
    2-aminoethanol 114.58
    morpholine-4-carbaldehyde 779.44
    sulfolane 464.45
    2,2,4-trimethylpentane 7.34
    2-methyltetrahydrofuran 300.9
    n-hexyl acetate 75.82
    isooctane 3.58
    2-(2-butoxyethoxy)ethanol 171.65
    sec-butyl acetate 83.63
    tert-butyl acetate 121.7
    decalin 11.23
    glycerin 127.01
    diglyme 388.72
    acrylic acid 151.91
    isopropyl myristate 40.1
    n-butyric acid 125.69
    acetyl acetate 176.15
    di(2-ethylhexyl) phthalate 46.11
    ethyl propionate 110.44
    nitromethane 707.65
    1,2-diethoxyethane 161.18
    benzonitrile 165.31
    trioctyl phosphate 27.22
    1-bromopropane 79.33
    gamma-valerolactone 565.34
    n-decanol 28.82
    triethyl phosphate 61.01
    4-methyl-2-pentanol 39.39
    propionitrile 153.48
    vinylene carbonate 208.02
    1,1,2-trichlorotrifluoroethane 326.16
    DMS 123.63
    cumene 36.63
    2-octanol 22.98
    2-hexanone 98.47
    octyl acetate 48.85
    limonene 42.03
    1,2-dimethoxyethane 493.6
    ethyl orthosilicate 58.41
    tributyl phosphate 39.19
    diacetone alcohol 144.63
    N,N-dimethylaniline 151.92
    acrylonitrile 225.53
    aniline 167.59
    1,3-propanediol 148.52
    bromobenzene 116.88
    dibromomethane 171.64
    1,1,2,2-tetrachloroethane 301.17
    2-methyl-cyclohexyl acetate 79.44
    tetrabutyl urea 62.74
    diisobutyl methanol 26.69
    2-phenylethanol 83.85
    styrene 76.34
    dioctyl adipate 70.93
    dimethyl sulfate 277.03
    ethyl butyrate 80.79
    methyl lactate 106.31
    butyl lactate 45.21
    diethyl carbonate 72.85
    propanediol butyl ether 83.49
    triethyl orthoformate 70.36
    p-tert-butyltoluene 28.04
    methyl 4-tert-butylbenzoate 114.18
    morpholine 623.62
    tert-butylamine 95.7
    n-dodecanol 24.34
    dimethoxymethane 334.52
    ethylene carbonate 165.59
    cyrene 187.09
    2-ethoxyethyl acetate 101.83
    2-ethylhexyl acetate 62.79
    1,2,4-trichlorobenzene 185.88
    4-methylpyridine 343.27
    dibutyl ether 57.23
    2,6-dimethyl-4-heptanol 26.69
    DEF 270.85
    dimethyl isosorbide 237.86
    tetrachloroethylene 191.0
    eugenol 114.42
    triacetin 130.62
    span 80 86.09
    1,4-butanediol 67.2
    1,1-dichloroethane 169.64
    2-methyl-1-pentanol 76.21
    methyl formate 253.59
    2-methyl-1-butanol 84.18
    n-decane 6.18
    butyronitrile 123.65
    3,7-dimethyl-1-octanol 44.03
    1-chlorooctane 25.9
    1-chlorotetradecane 13.67
    n-nonane 5.18
    undecane 5.0
    tert-butylcyclohexane 8.28
    cyclooctane 5.59
    cyclopentanol 116.12
    tetrahydropyran 289.3
    tert-amyl methyl ether 151.11
    2,5,8-trioxanonane 303.65
    1-hexene 20.85
    2-isopropoxyethanol 163.78
    2,2,2-trifluoroethanol 151.93
    methyl butyrate 138.69

    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