Butanethioic acid, 3-methyl-, S-(1-methylpropyl) ester

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  • Identifiers

    CAS number
    2432-91-9

    Molecular formula
    C9H18OS

    SMILES
    CCC(C)SC(=O)CC(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sulfurous 79.3%
    Green 76.81%
    Tropical 74.61%
    Fruity 67.41%
    Vegetable 63.31%
    Herbal 55.37%
    Cheesy 54.44%
    Spicy 42.77%
    Black currant 37.05%
    Onion 37.01%

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  • Properties

    XLogP3-AA
    3.2

    Molecular weight
    174.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    211°C

    Flash point est.
    75.95 ˚C

  • Synonyms

    • 2432-91-9
    • sec-Butyl thioisovalerate
    • S-sec-Butyl thioisovalerate
    • sec-Butyl 3-methylbutanethioate
    • Butanethioic acid, 3-methyl-, S-(1-methylpropyl) ester
    • S-sec-Butyl 3-methylbutanethioate
    • S-sec-Butylthioisovalerate
    • S-butan-2-yl 3-methylbutanethioate
    • S-1-Methylpropyl 3-methylbutanethioate
    • EINECS 219-416-0
    • DTXSID80862941
    • 3-methylbutanethioic acid S-butan-2-yl ester
    • SCHEMBL3505899
    • DTXCID60811639
    • MFCD00053094
    • AKOS006271520
    • S-(Sec-butyl) 3-methylbutanethioate #
    • NS00012047
    • Butyric acid, 3-methy,lthio-, S-sec-butyl ester
    • 219-416-0

  • Applications

    Butanethioic acid, 3-methyl-, S-(1-methylpropyl) ester (CAS 2432-91-9) is a sulfur-containing thioester primarily used in flavor and fragrance formulations to impart characteristic sulfury nuances and add vivid, layered impact at trace levels; it is applied (where permitted) to boost ripe/tropical fruit and citrus “juicy” notes and to lend subtle umami/roasted facets in savory seasonings, soups, salty snacks, alt-meat, and fermented beverages; in perfumery it provides a citrus–tropical top-note lift with a grapefruit/passionfruit-like effect that opens and enriches the accord; it is also employed as a reference/internal standard for GC–MS of volatile sulfur compounds, as an intermediate in organic synthesis toward other thioesters or sulfur motifs, and in sensory research to study synergy with short-chain aldehydes, lactones, pyrazines, and terpenes; formulation should account for its very low odor threshold (high potency), oxidation sensitivity, solvent compatibility (ethanol, propylene glycol, oils), and may benefit from encapsulation/controlled-release for stability, while complying with local use regulations and material safety parameters.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2234.76
    methanol 1997.36
    isopropanol 2464.12
    water 1.72
    ethyl acetate 1243.31
    n-propanol 1969.6
    acetone 2362.25
    n-butanol 2104.39
    acetonitrile 1754.95
    DMF 2279.68
    toluene 1167.09
    isobutanol 1705.12
    1,4-dioxane 2769.97
    methyl acetate 1171.38
    THF 4621.54
    2-butanone 1830.29
    n-pentanol 1435.16
    sec-butanol 2166.04
    n-hexane 735.29
    ethylene glycol 312.19
    NMP 2395.13
    cyclohexane 1468.43
    DMSO 1682.73
    n-butyl acetate 1819.12
    n-octanol 1172.14
    chloroform 5391.51
    n-propyl acetate 889.18
    acetic acid 1698.65
    dichloromethane 3142.39
    cyclohexanone 3950.66
    propylene glycol 683.46
    isopropyl acetate 888.81
    DMAc 1377.94
    2-ethoxyethanol 947.48
    isopentanol 1720.41
    n-heptane 601.7
    ethyl formate 1043.42
    1,2-dichloroethane 1847.52
    n-hexanol 2503.45
    2-methoxyethanol 1645.45
    isobutyl acetate 713.2
    tetrachloromethane 951.8
    n-pentyl acetate 1052.7
    transcutol 2483.59
    n-heptanol 983.37
    ethylbenzene 741.5
    MIBK 1042.67
    2-propoxyethanol 2020.99
    tert-butanol 2552.97
    MTBE 1817.71
    2-butoxyethanol 1089.74
    propionic acid 1304.85
    o-xylene 734.89
    formic acid 367.62
    diethyl ether 1627.42
    m-xylene 844.08
    p-xylene 975.83
    chlorobenzene 1665.75
    dimethyl carbonate 346.35
    n-octane 222.02
    formamide 391.83
    cyclopentanone 3350.36
    2-pentanone 1699.57
    anisole 1013.08
    cyclopentyl methyl ether 2113.2
    gamma-butyrolactone 2754.61
    1-methoxy-2-propanol 1525.27
    pyridine 2549.37
    3-pentanone 1081.58
    furfural 2441.0
    n-dodecane 140.45
    diethylene glycol 1026.72
    diisopropyl ether 618.29
    tert-amyl alcohol 2063.67
    acetylacetone 1311.44
    n-hexadecane 164.17
    acetophenone 959.14
    methyl propionate 862.4
    isopentyl acetate 1630.63
    trichloroethylene 3835.79
    n-nonanol 935.86
    cyclohexanol 2627.12
    benzyl alcohol 964.09
    2-ethylhexanol 1433.26
    isooctanol 783.42
    dipropyl ether 1175.74
    1,2-dichlorobenzene 1264.1
    ethyl lactate 441.97
    propylene carbonate 1847.6
    n-methylformamide 1012.29
    2-pentanol 1669.93
    n-pentane 636.15
    1-propoxy-2-propanol 1623.32
    1-methoxy-2-propyl acetate 1171.98
    2-(2-methoxypropoxy) propanol 889.66
    mesitylene 578.21
    ε-caprolactone 2484.48
    p-cymene 580.57
    epichlorohydrin 2652.02
    1,1,1-trichloroethane 2621.05
    2-aminoethanol 766.14
    morpholine-4-carbaldehyde 2060.65
    sulfolane 2780.63
    2,2,4-trimethylpentane 239.06
    2-methyltetrahydrofuran 3385.82
    n-hexyl acetate 1738.59
    isooctane 213.89
    2-(2-butoxyethoxy)ethanol 1233.41
    sec-butyl acetate 698.33
    tert-butyl acetate 1122.38
    decalin 395.82
    glycerin 670.91
    diglyme 1882.47
    acrylic acid 1034.64
    isopropyl myristate 632.12
    n-butyric acid 2167.71
    acetyl acetate 802.23
    di(2-ethylhexyl) phthalate 530.71
    ethyl propionate 652.76
    nitromethane 1935.29
    1,2-diethoxyethane 1158.03
    benzonitrile 1697.23
    trioctyl phosphate 436.33
    1-bromopropane 1651.06
    gamma-valerolactone 3428.76
    n-decanol 656.37
    triethyl phosphate 437.02
    4-methyl-2-pentanol 830.66
    propionitrile 1501.41
    vinylene carbonate 1558.65
    1,1,2-trichlorotrifluoroethane 1762.38
    DMS 706.22
    cumene 491.95
    2-octanol 875.68
    2-hexanone 1369.79
    octyl acetate 799.68
    limonene 1009.85
    1,2-dimethoxyethane 1826.84
    ethyl orthosilicate 451.27
    tributyl phosphate 517.94
    diacetone alcohol 1257.66
    N,N-dimethylaniline 647.45
    acrylonitrile 1425.49
    aniline 1265.91
    1,3-propanediol 1182.09
    bromobenzene 1706.37
    dibromomethane 2603.3
    1,1,2,2-tetrachloroethane 3329.93
    2-methyl-cyclohexyl acetate 987.53
    tetrabutyl urea 672.13
    diisobutyl methanol 752.8
    2-phenylethanol 1216.63
    styrene 891.72
    dioctyl adipate 747.63
    dimethyl sulfate 516.16
    ethyl butyrate 948.53
    methyl lactate 511.55
    butyl lactate 828.95
    diethyl carbonate 616.59
    propanediol butyl ether 1237.83
    triethyl orthoformate 711.14
    p-tert-butyltoluene 562.7
    methyl 4-tert-butylbenzoate 901.29
    morpholine 3335.22
    tert-butylamine 1796.53
    n-dodecanol 492.72
    dimethoxymethane 1071.44
    ethylene carbonate 1353.15
    cyrene 813.92
    2-ethoxyethyl acetate 956.3
    2-ethylhexyl acetate 1267.55
    1,2,4-trichlorobenzene 1526.17
    4-methylpyridine 2728.1
    dibutyl ether 1129.72
    2,6-dimethyl-4-heptanol 752.8
    DEF 1385.32
    dimethyl isosorbide 1478.78
    tetrachloroethylene 2110.13
    eugenol 826.99
    triacetin 978.05
    span 80 1128.18
    1,4-butanediol 521.6
    1,1-dichloroethane 2499.19
    2-methyl-1-pentanol 1224.83
    methyl formate 817.88
    2-methyl-1-butanol 1603.34
    n-decane 266.53
    butyronitrile 2244.37
    3,7-dimethyl-1-octanol 1024.78
    1-chlorooctane 853.33
    1-chlorotetradecane 314.56
    n-nonane 300.91
    undecane 184.07
    tert-butylcyclohexane 345.57
    cyclooctane 408.44
    cyclopentanol 2406.44
    tetrahydropyran 4062.65
    tert-amyl methyl ether 1244.32
    2,5,8-trioxanonane 1189.08
    1-hexene 1617.89
    2-isopropoxyethanol 795.48
    2,2,2-trifluoroethanol 499.54
    methyl butyrate 1058.02

    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

Botanical

Name CAS Botanical Proportion
Galbanum 4 9000-24-2 Ferula galbaniflua Boiss. et Buhse, fam. Apiaceae (Umbelliferae) 0.01%