Methyl thiobutyrate

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  • Identifiers

    CAS number
    2432-51-1

    Molecular formula
    C5H10OS

    SMILES
    CCCC(=O)SC

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Fruity 76.17%
    Sulfurous 75.13%
    Cheesy 73.5%
    Vegetable 62.02%
    Sweet 58.04%
    Tropical 57.49%
    Cabbage 52.46%
    Green 46.95%
    Onion 44.88%
    Dairy 44.55%

     

    Flavor
    Sulfurous 55.44%
    Garlic 55.08%
    Cheese 53.34%
    Sulfury 53.23%
    Onion 49.76%
    Cabbage 42.99%
    Tomato 41.03%
    Vegetable 40.04%
    Potato 36.28%
    Fruity 30.99%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    7.77 (neutral)

    Molecular weight
    118.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 142.00 to 143.00 °C. @ 757.00 mm Hg

    Flash point

    • 38.07 ˚C est.

    Solubility expt.

    • insoluble in water; miscible in diethyl ether

  • Synonyms

    • Methyl thiobutyrate
    • 2432-51-1
    • S-Methyl butanethioate
    • S-Methyl thiobutyrate
    • s-Methyl thiobutanoate
    • BUTANETHIOIC ACID, S-METHYL ESTER
    • Methyl thiolbutyrate
    • Methanethiol butyrate
    • Methanethiol n-butyrate
    • Butyric acid, thio-, S-methyl ester
    • Methyl thiobutyrate (natural)
    • FEMA No. 3310
    • EINECS 219-407-1
    • Methyl thiobutanoate
    • 1-(methylsulfanyl)butan-1-one
    • 2P1E432MYZ
    • Methane n-thiolbutyrate
    • DTXSID5047669
    • Thiobutyric Acid S-Methyl Ester
    • METHYL THIOBUTYRATE [FCC]
    • METHYL THIOBUTYRATE [FHFI]
    • UNII-2P1E432MYZ
    • MFCD00009872
    • Methylthiol n-butyrate
    • S-Methyl butanethioate #
    • S-Methyl thiobutanoate, 98%
    • SCHEMBL722981
    • DTXCID3027669
    • CHEBI:89255
    • FEMA 3310
    • Methyl thiobutyrate, >=97%, FG
    • AKOS015950859
    • Methyl thiobutyrate, natural, 98%, FG
    • LS-13066
    • DB-046399
    • CS-0323899
    • M1818
    • NS00021916
    • D91533
    • Q27161441

  • Applications

    Methyl thiobutyrate (CAS 2432-51-1) is a sulfur-containing ester with a distinctive fruity odor that finds broad application as a flavoring agent in food and beverages (notably in apple, peach and citrus profiles), as a formulation component in perfumes and cosmetics to provide a sulfury-fruity depth, as a sensory reference compound in aroma research, and as a versatile intermediate in organic and pharmaceutical synthesis thanks to its thioester moiety which facilitates carbon-chain building or sulfur-incorporation reactions; it has also been investigated as a potential biomarker in breath analysis for medical diagnostics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1838.11
    methanol 2541.72
    isopropanol 1464.22
    water 15.45
    ethyl acetate 1237.5
    n-propanol 1461.67
    acetone 2394.6
    n-butanol 1323.53
    acetonitrile 2227.32
    DMF 2319.13
    toluene 763.3
    isobutanol 1109.97
    1,4-dioxane 2014.83
    methyl acetate 1337.73
    THF 2554.97
    2-butanone 1735.95
    n-pentanol 1025.74
    sec-butanol 1348.96
    n-hexane 361.68
    ethylene glycol 495.74
    NMP 2784.95
    cyclohexane 393.14
    DMSO 2474.99
    n-butyl acetate 1308.22
    n-octanol 897.0
    chloroform 4323.96
    n-propyl acetate 1095.34
    acetic acid 2197.06
    dichloromethane 3500.16
    cyclohexanone 2687.72
    propylene glycol 578.31
    isopropyl acetate 814.35
    DMAc 1437.78
    2-ethoxyethanol 1203.37
    isopentanol 1075.32
    n-heptane 221.49
    ethyl formate 1052.47
    1,2-dichloroethane 2025.65
    n-hexanol 1136.1
    2-methoxyethanol 1729.27
    isobutyl acetate 690.33
    tetrachloromethane 956.09
    n-pentyl acetate 1095.29
    transcutol 3256.0
    n-heptanol 689.47
    ethylbenzene 527.54
    MIBK 829.52
    2-propoxyethanol 1504.27
    tert-butanol 1478.71
    MTBE 1154.98
    2-butoxyethanol 1070.29
    propionic acid 1587.39
    o-xylene 552.18
    formic acid 714.05
    diethyl ether 1128.46
    m-xylene 551.28
    p-xylene 736.63
    chlorobenzene 1430.28
    dimethyl carbonate 400.89
    n-octane 128.87
    formamide 810.98
    cyclopentanone 2904.18
    2-pentanone 1376.56
    anisole 926.51
    cyclopentyl methyl ether 1352.22
    gamma-butyrolactone 2861.24
    1-methoxy-2-propanol 1328.27
    pyridine 2005.35
    3-pentanone 1025.08
    furfural 2485.18
    n-dodecane 101.21
    diethylene glycol 1027.4
    diisopropyl ether 418.86
    tert-amyl alcohol 1241.07
    acetylacetone 1361.03
    n-hexadecane 114.13
    acetophenone 1017.76
    methyl propionate 920.7
    isopentyl acetate 1096.26
    trichloroethylene 4065.92
    n-nonanol 687.68
    cyclohexanol 1416.41
    benzyl alcohol 858.33
    2-ethylhexanol 736.32
    isooctanol 577.97
    dipropyl ether 707.41
    1,2-dichlorobenzene 1338.3
    ethyl lactate 471.17
    propylene carbonate 1544.98
    n-methylformamide 1421.15
    2-pentanol 972.34
    n-pentane 263.83
    1-propoxy-2-propanol 1163.48
    1-methoxy-2-propyl acetate 880.53
    2-(2-methoxypropoxy) propanol 776.28
    mesitylene 410.05
    ε-caprolactone 2176.45
    p-cymene 383.32
    epichlorohydrin 2369.82
    1,1,1-trichloroethane 2288.02
    2-aminoethanol 825.78
    morpholine-4-carbaldehyde 2208.95
    sulfolane 3455.3
    2,2,4-trimethylpentane 157.76
    2-methyltetrahydrofuran 2213.33
    n-hexyl acetate 1512.55
    isooctane 126.1
    2-(2-butoxyethoxy)ethanol 1104.96
    sec-butyl acetate 686.47
    tert-butyl acetate 875.69
    decalin 213.49
    glycerin 735.14
    diglyme 1941.6
    acrylic acid 1500.03
    isopropyl myristate 490.3
    n-butyric acid 1817.39
    acetyl acetate 801.01
    di(2-ethylhexyl) phthalate 412.89
    ethyl propionate 791.57
    nitromethane 2886.96
    1,2-diethoxyethane 1246.6
    benzonitrile 1667.88
    trioctyl phosphate 348.56
    1-bromopropane 1337.72
    gamma-valerolactone 2920.76
    n-decanol 465.07
    triethyl phosphate 363.88
    4-methyl-2-pentanol 530.08
    propionitrile 1470.87
    vinylene carbonate 1522.83
    1,1,2-trichlorotrifluoroethane 1727.82
    DMS 814.42
    cumene 397.46
    2-octanol 637.58
    2-hexanone 1192.31
    octyl acetate 624.14
    limonene 578.4
    1,2-dimethoxyethane 1729.99
    ethyl orthosilicate 370.35
    tributyl phosphate 454.74
    diacetone alcohol 959.62
    N,N-dimethylaniline 657.84
    acrylonitrile 1863.08
    aniline 1002.5
    1,3-propanediol 1099.85
    bromobenzene 1557.25
    dibromomethane 2472.09
    1,1,2,2-tetrachloroethane 3208.47
    2-methyl-cyclohexyl acetate 686.31
    tetrabutyl urea 589.25
    diisobutyl methanol 423.18
    2-phenylethanol 844.0
    styrene 723.29
    dioctyl adipate 627.15
    dimethyl sulfate 709.26
    ethyl butyrate 836.49
    methyl lactate 562.45
    butyl lactate 802.24
    diethyl carbonate 529.19
    propanediol butyl ether 1150.47
    triethyl orthoformate 541.3
    p-tert-butyltoluene 362.96
    methyl 4-tert-butylbenzoate 815.33
    morpholine 2171.17
    tert-butylamine 1039.73
    n-dodecanol 343.63
    dimethoxymethane 988.83
    ethylene carbonate 1225.78
    cyrene 703.56
    2-ethoxyethyl acetate 1086.35
    2-ethylhexyl acetate 856.91
    1,2,4-trichlorobenzene 1512.51
    4-methylpyridine 2243.32
    dibutyl ether 885.29
    2,6-dimethyl-4-heptanol 423.18
    DEF 1494.08
    dimethyl isosorbide 1163.33
    tetrachloroethylene 2269.82
    eugenol 874.91
    triacetin 1000.35
    span 80 823.91
    1,4-butanediol 601.98
    1,1-dichloroethane 2393.87
    2-methyl-1-pentanol 863.01
    methyl formate 1105.1
    2-methyl-1-butanol 1069.5
    n-decane 172.78
    butyronitrile 1645.27
    3,7-dimethyl-1-octanol 667.98
    1-chlorooctane 644.08
    1-chlorotetradecane 232.13
    n-nonane 187.9
    undecane 125.77
    tert-butylcyclohexane 232.17
    cyclooctane 142.72
    cyclopentanol 1608.83
    tetrahydropyran 2007.86
    tert-amyl methyl ether 852.58
    2,5,8-trioxanonane 1161.94
    1-hexene 912.74
    2-isopropoxyethanol 921.47
    2,2,2-trifluoroethanol 681.04
    methyl butyrate 1192.33

    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