Butanoic acid, 3-(methylthio)-

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  • Identifiers

    CAS number
    16630-65-2

    Molecular formula
    C5H10O2S

    SMILES
    CC(CC(=O)O)SC

  • Odor profile

    Fragrance
    Fruity 81.65%
    Sulfurous 78.6%
    Cheesy 74.17%
    Tropical 68.56%
    Vegetable 41.18%
    Meaty 41.13%
    Dairy 41.07%
    Green 40.29%
    Roasted 38.8%
    Savory 36.89%

     

    Flavor
    Sulfury 45.96%
    Sulfurous 45.36%
    Cheese 43.17%
    Green 34.97%
    Onion 34.37%
    Tomato 31.63%
    Vegetable 30.11%
    Tropical 29.52%
    Cabbage 29.15%
    Acidic 26.27%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    6.71 (neutral)

    Molecular weight
    134.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    242°C

    Flash point

    • 103.51 ˚C est.

  • Synonyms

    • 3-(Methylthio)butyric acid
    • 16630-65-2
    • 3-(Methylsulfanyl)butanoic acid
    • Butanoic acid, 3-(methylthio)-
    • 3-methylsulfanylbutanoic acid
    • EINECS 240-682-9
    • DTXSID30864697
    • SCHEMBL289798
    • 3-(methyl thio) butyric acid
    • 3-(Methylsulfanyl)butanoicacid
    • DTXCID70813184
    • 3-(Methylsulfanyl)butanoic acid #
    • RAA63065
    • AKOS010252864
    • CS-0224328
    • NS00052734
    • EN300-118918
    • G44458
    • 240-682-9

  • Applications

    Butanoic acid, 3-(methylthio)-, CAS 16630-65-2 is typically used as an intermediate in the synthesis of sulfur-containing flavor and fragrance compounds, often converted to esters or amides to provide aroma or taste notes. It may serve as a building block for cosmetic and personal-care ingredients where sulfur-functional aroma notes are desirable. It can also function as a precursor in the synthesis of pharmaceutical and agrochemical intermediates, enabling further functionalization of the thioether-substituted butanoic backbone. Additionally, it is encountered as a starting point for specialty polymers and coatings, where sulfur-containing moieties are introduced through coupling or side-chain modification.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 247.21
    methanol 306.88
    isopropanol 202.8
    water 76.53
    ethyl acetate 74.03
    n-propanol 175.68
    acetone 172.88
    n-butanol 130.88
    acetonitrile 63.12
    DMF 352.49
    toluene 26.94
    isobutanol 121.2
    1,4-dioxane 206.91
    methyl acetate 83.57
    THF 432.23
    2-butanone 108.48
    n-pentanol 111.14
    sec-butanol 146.15
    n-hexane 6.92
    ethylene glycol 212.43
    NMP 277.79
    cyclohexane 6.25
    DMSO 363.69
    n-butyl acetate 65.72
    n-octanol 88.4
    chloroform 73.55
    n-propyl acetate 47.34
    acetic acid 176.13
    dichloromethane 45.08
    cyclohexanone 182.16
    propylene glycol 232.42
    isopropyl acetate 55.22
    DMAc 209.18
    2-ethoxyethanol 196.66
    isopentanol 109.38
    n-heptane 7.61
    ethyl formate 74.38
    1,2-dichloroethane 42.08
    n-hexanol 182.69
    2-methoxyethanol 329.53
    isobutyl acetate 35.57
    tetrachloromethane 21.9
    n-pentyl acetate 55.75
    transcutol 240.41
    n-heptanol 100.57
    ethylbenzene 22.54
    MIBK 79.36
    2-propoxyethanol 308.51
    tert-butanol 223.82
    MTBE 66.26
    2-butoxyethanol 163.48
    propionic acid 162.63
    o-xylene 30.29
    formic acid 174.48
    diethyl ether 41.76
    m-xylene 38.0
    p-xylene 29.11
    chlorobenzene 37.64
    dimethyl carbonate 41.92
    n-octane 4.46
    formamide 142.33
    cyclopentanone 279.74
    2-pentanone 104.23
    anisole 68.13
    cyclopentyl methyl ether 132.71
    gamma-butyrolactone 268.41
    1-methoxy-2-propanol 279.98
    pyridine 86.99
    3-pentanone 57.26
    furfural 229.39
    n-dodecane 4.09
    diethylene glycol 305.4
    diisopropyl ether 21.3
    tert-amyl alcohol 150.06
    acetylacetone 136.85
    n-hexadecane 4.56
    acetophenone 71.87
    methyl propionate 77.87
    isopentyl acetate 61.33
    trichloroethylene 91.14
    n-nonanol 73.71
    cyclohexanol 125.52
    benzyl alcohol 85.85
    2-ethylhexanol 75.09
    isooctanol 71.43
    dipropyl ether 41.72
    1,2-dichlorobenzene 41.74
    ethyl lactate 63.42
    propylene carbonate 126.14
    n-methylformamide 195.41
    2-pentanol 96.18
    n-pentane 5.26
    1-propoxy-2-propanol 191.84
    1-methoxy-2-propyl acetate 103.94
    2-(2-methoxypropoxy) propanol 124.88
    mesitylene 27.09
    ε-caprolactone 147.84
    p-cymene 22.98
    epichlorohydrin 195.15
    1,1,1-trichloroethane 56.02
    2-aminoethanol 278.58
    morpholine-4-carbaldehyde 293.73
    sulfolane 360.95
    2,2,4-trimethylpentane 4.75
    2-methyltetrahydrofuran 207.9
    n-hexyl acetate 90.15
    isooctane 5.1
    2-(2-butoxyethoxy)ethanol 165.14
    sec-butyl acetate 35.12
    tert-butyl acetate 77.64
    decalin 6.47
    glycerin 332.41
    diglyme 218.15
    acrylic acid 150.27
    isopropyl myristate 36.19
    n-butyric acid 154.34
    acetyl acetate 49.42
    di(2-ethylhexyl) phthalate 46.34
    ethyl propionate 45.64
    nitromethane 185.41
    1,2-diethoxyethane 58.36
    benzonitrile 66.56
    trioctyl phosphate 42.28
    1-bromopropane 21.95
    gamma-valerolactone 313.29
    n-decanol 55.52
    triethyl phosphate 31.33
    4-methyl-2-pentanol 64.81
    propionitrile 58.58
    vinylene carbonate 99.29
    1,1,2-trichlorotrifluoroethane 215.93
    DMS 55.21
    cumene 22.65
    2-octanol 66.7
    2-hexanone 68.07
    octyl acetate 52.23
    limonene 31.23
    1,2-dimethoxyethane 186.89
    ethyl orthosilicate 29.57
    tributyl phosphate 38.13
    diacetone alcohol 178.47
    N,N-dimethylaniline 58.49
    acrylonitrile 84.16
    aniline 66.68
    1,3-propanediol 257.39
    bromobenzene 28.1
    dibromomethane 33.32
    1,1,2,2-tetrachloroethane 95.02
    2-methyl-cyclohexyl acetate 55.68
    tetrabutyl urea 56.33
    diisobutyl methanol 41.17
    2-phenylethanol 112.49
    styrene 21.62
    dioctyl adipate 50.01
    dimethyl sulfate 93.08
    ethyl butyrate 45.43
    methyl lactate 114.27
    butyl lactate 72.53
    diethyl carbonate 28.85
    propanediol butyl ether 163.01
    triethyl orthoformate 34.83
    p-tert-butyltoluene 24.99
    methyl 4-tert-butylbenzoate 98.96
    morpholine 242.6
    tert-butylamine 93.3
    n-dodecanol 39.9
    dimethoxymethane 153.79
    ethylene carbonate 80.36
    cyrene 130.8
    2-ethoxyethyl acetate 67.52
    2-ethylhexyl acetate 44.77
    1,2,4-trichlorobenzene 55.79
    4-methylpyridine 96.48
    dibutyl ether 33.38
    2,6-dimethyl-4-heptanol 41.17
    DEF 96.73
    dimethyl isosorbide 183.57
    tetrachloroethylene 71.37
    eugenol 121.67
    triacetin 72.13
    span 80 130.21
    1,4-butanediol 134.45
    1,1-dichloroethane 48.77
    2-methyl-1-pentanol 83.81
    methyl formate 139.28
    2-methyl-1-butanol 96.02
    n-decane 6.83
    butyronitrile 63.2
    3,7-dimethyl-1-octanol 66.4
    1-chlorooctane 30.15
    1-chlorotetradecane 12.34
    n-nonane 6.5
    undecane 5.14
    tert-butylcyclohexane 7.76
    cyclooctane 3.64
    cyclopentanol 210.17
    tetrahydropyran 129.15
    tert-amyl methyl ether 55.15
    2,5,8-trioxanonane 175.14
    1-hexene 24.51
    2-isopropoxyethanol 131.75
    2,2,2-trifluoroethanol 100.72
    methyl butyrate 62.67

    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