Isobutyl 3-methylthiobutyrate, (+/-)-

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  • Identifiers

    CAS number
    127931-21-9

    Molecular formula
    C9H18O2S

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

  • Odor profile

    Fragrance
    Fruity 84.92%
    Tropical 65.8%
    Sulfurous 60.4%
    Sweet 57.5%
    Cheesy 44.17%
    Pineapple 43.55%
    Ripe 33.29%
    Green 31.87%
    Vegetable 29.35%
    Strawberry 28.09%

     

    Flavor
    Fruity 65.44%
    Tropical 51.3%
    Green 43.03%
    Pineapple 39.74%
    Sulfury 35.16%
    Ripe 34.5%
    Cheese 33.2%
    Berry 30.21%
    Sulfurous 29.42%
    Tomato 28.51%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.55 (neutral)

    Molecular weight
    190.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    229°C

    Flash point

    • 86.86 ˚C est.

    Solubility expt.

    • Soluble in pentane and diethyl ether; slightly soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • (+/-)-Isobutyl 3-methylthiobutyrate
    • 127931-21-9
    • FEMA No. 4150
    • Isobutyl 3-(methylthio)butyrate
    • 2-methylpropyl 3-methylsulfanylbutanoate
    • 2-Methylpropyl 3-(methylthio) butanoate
    • Isobutyl 3-methylthiobutyrate, (+/-)-
    • 3JQI3X5245
    • 2-methylpropyl 3-(methylsulfanyl)butanoate
    • ISOBUTYL 3-METHYLTHIOBUTYRATE
    • UNII-3JQI3X5245
    • Butanoic acid, 3-(methylthio)-, 2-methylpropyl ester
    • 2-METHYLPROPYL 3-(METHYLTHIO)BUTANOATE
    • SCHEMBL10338119
    • DTXSID60926030
    • CHEBI:168833
    • RRGSLXQIRFOAEM-UHFFFAOYSA-N
    • isobutyl-3-(methyl thio) butyrate
    • LMFA07010696
    • AKOS006288004
    • (+\/-)-Isobutyl 3-methylthiobutyrate
    • 2-methylpropyl 3-methylsulanylbutanoate
    • NS00125107
    • Q27257328

  • Applications

    Isobutyl 3-methylthiobutyrate, (+/-)- (CAS 127931-21-9) is primarily used as a fragrance ingredient and odorant in perfumery, providing sulfur-containing notes to formulations. It is commonly evaluated as an intermediate in the synthesis of sulfur-containing fragrance and flavor compounds. In cosmetics and personal care, it may serve as a scent component; in household products such as air fresheners it can function as an odorant. In industrial manufacturing, it may be used as an aroma intermediate in fragrance formulations. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1236.32
    methanol 1293.41
    isopropanol 1193.11
    water 3.59
    ethyl acetate 721.01
    n-propanol 924.72
    acetone 1426.72
    n-butanol 879.47
    acetonitrile 758.61
    DMF 1478.64
    toluene 540.07
    isobutanol 804.49
    1,4-dioxane 1544.31
    methyl acetate 789.39
    THF 1884.29
    2-butanone 1010.46
    n-pentanol 687.65
    sec-butanol 1025.86
    n-hexane 142.52
    ethylene glycol 260.01
    NMP 1097.69
    cyclohexane 285.19
    DMSO 1110.07
    n-butyl acetate 799.84
    n-octanol 488.22
    chloroform 3046.31
    n-propyl acetate 531.88
    acetic acid 1355.87
    dichloromethane 1745.78
    cyclohexanone 1547.25
    propylene glycol 479.37
    isopropyl acetate 525.83
    DMAc 1160.26
    2-ethoxyethanol 741.9
    isopentanol 816.22
    n-heptane 80.38
    ethyl formate 578.41
    1,2-dichloroethane 1122.59
    n-hexanol 836.29
    2-methoxyethanol 1121.14
    isobutyl acetate 406.42
    tetrachloromethane 411.07
    n-pentyl acetate 525.91
    transcutol 1838.81
    n-heptanol 430.7
    ethylbenzene 355.16
    MIBK 551.57
    2-propoxyethanol 1006.36
    tert-butanol 1392.23
    MTBE 969.1
    2-butoxyethanol 656.37
    propionic acid 799.98
    o-xylene 376.42
    formic acid 380.31
    diethyl ether 642.42
    m-xylene 404.65
    p-xylene 530.19
    chlorobenzene 785.76
    dimethyl carbonate 232.14
    n-octane 49.93
    formamide 390.41
    cyclopentanone 1472.6
    2-pentanone 775.63
    anisole 613.53
    cyclopentyl methyl ether 789.46
    gamma-butyrolactone 1278.91
    1-methoxy-2-propanol 934.39
    pyridine 1259.46
    3-pentanone 513.15
    furfural 1323.07
    n-dodecane 42.23
    diethylene glycol 699.74
    diisopropyl ether 237.51
    tert-amyl alcohol 1092.1
    acetylacetone 838.95
    n-hexadecane 48.7
    acetophenone 605.13
    methyl propionate 504.09
    isopentyl acetate 737.16
    trichloroethylene 2526.32
    n-nonanol 397.74
    cyclohexanol 1011.85
    benzyl alcohol 583.87
    2-ethylhexanol 494.75
    isooctanol 364.39
    dipropyl ether 381.47
    1,2-dichlorobenzene 702.07
    ethyl lactate 298.42
    propylene carbonate 885.29
    n-methylformamide 633.31
    2-pentanol 701.76
    n-pentane 108.47
    1-propoxy-2-propanol 792.76
    1-methoxy-2-propyl acetate 631.03
    2-(2-methoxypropoxy) propanol 547.69
    mesitylene 271.63
    ε-caprolactone 1208.56
    p-cymene 223.01
    epichlorohydrin 1427.65
    1,1,1-trichloroethane 1458.17
    2-aminoethanol 510.91
    morpholine-4-carbaldehyde 1231.99
    sulfolane 1371.85
    2,2,4-trimethylpentane 72.41
    2-methyltetrahydrofuran 1361.75
    n-hexyl acetate 741.94
    isooctane 57.6
    2-(2-butoxyethoxy)ethanol 731.3
    sec-butyl acetate 416.6
    tert-butyl acetate 624.94
    decalin 129.21
    glycerin 521.78
    diglyme 1259.86
    acrylic acid 694.4
    isopropyl myristate 266.54
    n-butyric acid 1139.71
    acetyl acetate 543.23
    di(2-ethylhexyl) phthalate 265.45
    ethyl propionate 408.65
    nitromethane 1326.82
    1,2-diethoxyethane 688.07
    benzonitrile 828.21
    trioctyl phosphate 202.14
    1-bromopropane 693.43
    gamma-valerolactone 1746.7
    n-decanol 276.06
    triethyl phosphate 220.45
    4-methyl-2-pentanol 406.97
    propionitrile 666.03
    vinylene carbonate 852.92
    1,1,2-trichlorotrifluoroethane 1224.43
    DMS 446.35
    cumene 242.52
    2-octanol 361.6
    2-hexanone 677.51
    octyl acetate 347.84
    limonene 337.17
    1,2-dimethoxyethane 1222.97
    ethyl orthosilicate 227.73
    tributyl phosphate 248.39
    diacetone alcohol 717.85
    N,N-dimethylaniline 417.66
    acrylonitrile 759.98
    aniline 617.76
    1,3-propanediol 787.54
    bromobenzene 806.63
    dibromomethane 1257.83
    1,1,2,2-tetrachloroethane 2230.59
    2-methyl-cyclohexyl acetate 425.98
    tetrabutyl urea 307.41
    diisobutyl methanol 285.68
    2-phenylethanol 603.93
    styrene 452.92
    dioctyl adipate 349.7
    dimethyl sulfate 353.65
    ethyl butyrate 461.46
    methyl lactate 345.81
    butyl lactate 452.92
    diethyl carbonate 305.45
    propanediol butyl ether 745.1
    triethyl orthoformate 335.18
    p-tert-butyltoluene 222.51
    methyl 4-tert-butylbenzoate 486.61
    morpholine 1669.89
    tert-butylamine 824.66
    n-dodecanol 206.84
    dimethoxymethane 619.81
    ethylene carbonate 735.69
    cyrene 479.59
    2-ethoxyethyl acetate 589.59
    2-ethylhexyl acetate 568.38
    1,2,4-trichlorobenzene 849.27
    4-methylpyridine 1316.27
    dibutyl ether 445.73
    2,6-dimethyl-4-heptanol 285.68
    DEF 744.21
    dimethyl isosorbide 734.52
    tetrachloroethylene 1410.92
    eugenol 551.11
    triacetin 596.67
    span 80 606.09
    1,4-butanediol 379.7
    1,1-dichloroethane 1473.71
    2-methyl-1-pentanol 632.31
    methyl formate 510.48
    2-methyl-1-butanol 733.81
    n-decane 77.4
    butyronitrile 841.08
    3,7-dimethyl-1-octanol 456.85
    1-chlorooctane 307.18
    1-chlorotetradecane 117.89
    n-nonane 77.9
    undecane 54.59
    tert-butylcyclohexane 112.15
    cyclooctane 83.87
    cyclopentanol 1007.49
    tetrahydropyran 1602.13
    tert-amyl methyl ether 630.13
    2,5,8-trioxanonane 756.39
    1-hexene 471.33
    2-isopropoxyethanol 605.84
    2,2,2-trifluoroethanol 431.41
    methyl butyrate 630.72

    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