S-methyl 3-methylbutanethioate

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  • Identifiers

    CAS number
    23747-45-7

    Molecular formula
    C6H12OS

    SMILES
    CC(C)CC(=O)SC

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Sulfurous 78.36%
    Cheesy 77.31%
    Vegetable 65.57%
    Tropical 58.96%
    Fruity 54.01%
    Cabbage 48.48%
    Dairy 47.1%
    Green 45.94%
    Creamy 43.52%
    Onion 40.26%

    Scent© AI

  • Properties

    XLogP3-AA
    1.9

    Molecular weight
    132.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 157.00 to 158.00 °C. @ 760.00 mm Hg

    Flash point est.
    43.81 ˚C

    Solubility expt.

    • insoluble in water; soluble in peanut oil and ethanol

  • Synonyms

    • S-Methyl 3-methylbutanethioate
    • 23747-45-7
    • S-Methyl isovalerate
    • Methanethiol isovalerate
    • s-methyl thioisovalerate
    • Butanethioic acid, 3-methyl-, S-methyl ester
    • S-Methyl 3-methylthiobutyrate
    • UNII-UB23WZ59H0
    • UB23WZ59H0
    • EINECS 245-863-6
    • METHYLTHIOL ISOVALERATE
    • DTXSID3066928
    • FEMA NO. 3864
    • S-METHYL 3-METHYLBUTANETHIOATE [FHFI]
    • 3-METHYL-1-(METHYLSULFANYL)BUTAN-1-ONE
    • BUTYRIC ACID, 3-METHYLTHIO-, S-METHYL ESTER
    • Fema 3864
    • S-Methyl thio-3-methylbutyrate
    • SCHEMBL3506127
    • DTXCID4036930
    • CHEBI:89436
    • AKOS006288153
    • FM35694
    • NS00050814
    • G71382
    • Q27161632
    • 245-863-6

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 545.78
    methanol 630.75
    isopropanol 626.22
    water 7.4
    ethyl acetate 490.36
    n-propanol 620.24
    acetone 908.02
    n-butanol 631.23
    acetonitrile 601.45
    DMF 858.56
    toluene 385.38
    isobutanol 583.73
    1,4-dioxane 837.92
    methyl acetate 554.49
    THF 1414.84
    2-butanone 734.1
    n-pentanol 446.7
    sec-butanol 691.78
    n-hexane 257.59
    ethylene glycol 197.65
    NMP 1299.49
    cyclohexane 314.01
    DMSO 764.06
    n-butyl acetate 659.45
    n-octanol 555.35
    chloroform 2133.38
    n-propyl acetate 425.28
    acetic acid 796.32
    dichloromethane 1325.84
    cyclohexanone 1363.9
    propylene glycol 344.31
    isopropyl acetate 394.44
    DMAc 691.78
    2-ethoxyethanol 391.11
    isopentanol 550.85
    n-heptane 197.8
    ethyl formate 380.27
    1,2-dichloroethane 774.9
    n-hexanol 765.05
    2-methoxyethanol 649.27
    isobutyl acetate 352.91
    tetrachloromethane 431.67
    n-pentyl acetate 505.53
    transcutol 1180.64
    n-heptanol 445.58
    ethylbenzene 306.61
    MIBK 458.6
    2-propoxyethanol 788.95
    tert-butanol 873.71
    MTBE 672.2
    2-butoxyethanol 537.02
    propionic acid 668.58
    o-xylene 335.79
    formic acid 200.36
    diethyl ether 515.01
    m-xylene 352.08
    p-xylene 431.48
    chlorobenzene 670.05
    dimethyl carbonate 200.01
    n-octane 99.39
    formamide 174.99
    cyclopentanone 1547.97
    2-pentanone 647.93
    anisole 469.21
    cyclopentyl methyl ether 818.62
    gamma-butyrolactone 1397.95
    1-methoxy-2-propanol 619.53
    pyridine 778.45
    3-pentanone 501.2
    furfural 1134.34
    n-dodecane 79.21
    diethylene glycol 507.73
    diisopropyl ether 259.56
    tert-amyl alcohol 739.63
    acetylacetone 651.26
    n-hexadecane 90.41
    acetophenone 521.48
    methyl propionate 410.7
    isopentyl acetate 645.24
    trichloroethylene 1797.58
    n-nonanol 445.71
    cyclohexanol 820.75
    benzyl alcohol 431.67
    2-ethylhexanol 527.02
    isooctanol 391.0
    dipropyl ether 432.4
    1,2-dichlorobenzene 661.34
    ethyl lactate 279.38
    propylene carbonate 894.84
    n-methylformamide 419.75
    2-pentanol 553.98
    n-pentane 200.39
    1-propoxy-2-propanol 677.09
    1-methoxy-2-propyl acetate 544.18
    2-(2-methoxypropoxy) propanol 484.01
    mesitylene 278.16
    ε-caprolactone 1042.93
    p-cymene 270.96
    epichlorohydrin 1065.82
    1,1,1-trichloroethane 1210.14
    2-aminoethanol 337.03
    morpholine-4-carbaldehyde 923.74
    sulfolane 1891.5
    2,2,4-trimethylpentane 117.62
    2-methyltetrahydrofuran 1151.51
    n-hexyl acetate 841.31
    isooctane 104.5
    2-(2-butoxyethoxy)ethanol 625.25
    sec-butyl acetate 343.56
    tert-butyl acetate 549.75
    decalin 169.83
    glycerin 412.83
    diglyme 887.24
    acrylic acid 643.79
    isopropyl myristate 340.54
    n-butyric acid 826.11
    acetyl acetate 352.7
    di(2-ethylhexyl) phthalate 285.88
    ethyl propionate 348.99
    nitromethane 911.69
    1,2-diethoxyethane 461.42
    benzonitrile 680.83
    trioctyl phosphate 251.49
    1-bromopropane 618.44
    gamma-valerolactone 1411.96
    n-decanol 319.49
    triethyl phosphate 240.14
    4-methyl-2-pentanol 335.39
    propionitrile 548.86
    vinylene carbonate 757.27
    1,1,2-trichlorotrifluoroethane 933.1
    DMS 436.45
    cumene 255.71
    2-octanol 414.62
    2-hexanone 560.08
    octyl acetate 421.84
    limonene 446.24
    1,2-dimethoxyethane 651.43
    ethyl orthosilicate 247.28
    tributyl phosphate 286.99
    diacetone alcohol 637.64
    N,N-dimethylaniline 359.16
    acrylonitrile 613.28
    aniline 458.94
    1,3-propanediol 437.17
    bromobenzene 694.32
    dibromomethane 1071.71
    1,1,2,2-tetrachloroethane 1527.74
    2-methyl-cyclohexyl acetate 503.31
    tetrabutyl urea 364.86
    diisobutyl methanol 324.06
    2-phenylethanol 501.89
    styrene 352.66
    dioctyl adipate 416.17
    dimethyl sulfate 367.21
    ethyl butyrate 419.89
    methyl lactate 335.28
    butyl lactate 441.88
    diethyl carbonate 295.0
    propanediol butyl ether 642.21
    triethyl orthoformate 324.26
    p-tert-butyltoluene 281.49
    methyl 4-tert-butylbenzoate 551.33
    morpholine 903.24
    tert-butylamine 630.15
    n-dodecanol 251.79
    dimethoxymethane 438.4
    ethylene carbonate 580.98
    cyrene 462.97
    2-ethoxyethyl acetate 462.83
    2-ethylhexyl acetate 499.77
    1,2,4-trichlorobenzene 820.07
    4-methylpyridine 847.29
    dibutyl ether 476.04
    2,6-dimethyl-4-heptanol 324.06
    DEF 587.86
    dimethyl isosorbide 767.86
    tetrachloroethylene 1022.13
    eugenol 520.56
    triacetin 575.7
    span 80 577.76
    1,4-butanediol 237.85
    1,1-dichloroethane 1068.04
    2-methyl-1-pentanol 441.98
    methyl formate 380.56
    2-methyl-1-butanol 579.67
    n-decane 133.85
    butyronitrile 611.44
    3,7-dimethyl-1-octanol 479.72
    1-chlorooctane 432.24
    1-chlorotetradecane 172.88
    n-nonane 146.34
    undecane 100.3
    tert-butylcyclohexane 177.83
    cyclooctane 128.59
    cyclopentanol 864.85
    tetrahydropyran 994.11
    tert-amyl methyl ether 526.86
    2,5,8-trioxanonane 599.71
    1-hexene 521.86
    2-isopropoxyethanol 359.83
    2,2,2-trifluoroethanol 289.78
    methyl butyrate 498.52

    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