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

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    34322-06-0

    Molecular formula
    C8H16OS

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Sulfurous 83.82%
    Green 74.49%
    Tropical 72.22%
    Vegetable 68.0%
    Cheesy 59.06%
    Fruity 50.43%
    Onion 42.71%
    Meaty 40.17%
    Alliaceous 37.99%
    Herbal 36.9%

    Scent© AI

  • Properties

    XLogP3-AA
    2.7

    Molecular weight
    160.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    198°C

    Flash point est.
    66.57 ˚C

  • Synonyms

    • 34322-06-0
    • S-Isopropyl 3-methylthiobutyrate
    • S-Isopropyl 3-methylbutanethioate
    • Butanethioic acid, 3-methyl-, S-(1-methylethyl) ester
    • S-propan-2-yl 3-methylbutanethioate
    • EINECS 251-936-3
    • 5M3JN5QUG5
    • 3-Methylthiobutyric acid, S-isopropyl ester
    • S-1-Methylethyl 3-methylbutanethioate
    • 2-propyl 3-methylbutanethioate
    • DTXSID6067832
    • 3-Methyl-Butanethioic Acid S-(1-Methylethyl) Ester
    • UNII-5M3JN5QUG5
    • DTXCID6038823
    • SCHEMBL15796358
    • KMXYCSRBFGUVHW-UHFFFAOYSA-N
    • AKOS006288006
    • DB-344076
    • NS00012761
    • 251-936-3

  • Applications

    Applications of Butanethioic acid, 3-methyl-, S-(1-methylethyl) ester (CAS 34322-06-0) include: trace-level flavor and fragrance ingredient adding sulfurous fruity (passionfruit/tropical), blackcurrant, and cheesy–meaty nuances to beverages, confectionery, and savory flavors; specialty odorant in perfumery/personal care; organic synthesis intermediate to introduce the 3-methylbutanethioyl group, enable thioester exchange, and related acyl transformations; dithioester chain-transfer reagent for controlled radical polymerization (RAFT) to tune molecular weight and dispersity of (meth)acrylates, styrenics, and functional monomers; aroma reference/analytical standard for GC/GC-MS in volatile sulfur compound studies; model substrate in thioester reaction–mechanism and biomimetic acyl-CoA chemistry; and an odor marker in sensory/environmental research. Note: due to very strong odor and potential irritancy, it is typically dosed at very low levels and handled in a fume hood under appropriate safety protocols.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 767.04
    methanol 785.04
    isopropanol 756.22
    water 3.11
    ethyl acetate 476.31
    n-propanol 664.95
    acetone 840.33
    n-butanol 727.39
    acetonitrile 619.96
    DMF 866.86
    toluene 501.79
    isobutanol 575.52
    1,4-dioxane 1062.98
    methyl acetate 457.26
    THF 2092.69
    2-butanone 644.83
    n-pentanol 507.71
    sec-butanol 688.2
    n-hexane 344.92
    ethylene glycol 166.8
    NMP 1272.8
    cyclohexane 616.78
    DMSO 686.98
    n-butyl acetate 737.01
    n-octanol 610.89
    chloroform 2332.32
    n-propyl acetate 415.32
    acetic acid 855.43
    dichloromethane 1374.38
    cyclohexanone 1548.93
    propylene glycol 342.47
    isopropyl acetate 356.11
    DMAc 616.51
    2-ethoxyethanol 375.6
    isopentanol 584.33
    n-heptane 385.01
    ethyl formate 476.15
    1,2-dichloroethane 711.8
    n-hexanol 1015.47
    2-methoxyethanol 638.59
    isobutyl acetate 351.74
    tetrachloromethane 429.48
    n-pentyl acetate 487.97
    transcutol 1012.11
    n-heptanol 460.46
    ethylbenzene 359.68
    MIBK 426.63
    2-propoxyethanol 803.69
    tert-butanol 900.43
    MTBE 591.39
    2-butoxyethanol 482.54
    propionic acid 577.76
    o-xylene 348.21
    formic acid 208.47
    diethyl ether 530.8
    m-xylene 403.77
    p-xylene 458.12
    chlorobenzene 714.79
    dimethyl carbonate 193.79
    n-octane 138.95
    formamide 198.24
    cyclopentanone 1512.68
    2-pentanone 630.77
    anisole 491.37
    cyclopentyl methyl ether 950.68
    gamma-butyrolactone 1392.06
    1-methoxy-2-propanol 587.17
    pyridine 977.4
    3-pentanone 416.36
    furfural 1232.97
    n-dodecane 102.09
    diethylene glycol 475.96
    diisopropyl ether 235.16
    tert-amyl alcohol 731.66
    acetylacetone 616.4
    n-hexadecane 118.03
    acetophenone 496.01
    methyl propionate 374.58
    isopentyl acetate 692.49
    trichloroethylene 1565.01
    n-nonanol 505.0
    cyclohexanol 1020.04
    benzyl alcohol 460.12
    2-ethylhexanol 664.02
    isooctanol 367.25
    dipropyl ether 569.09
    1,2-dichlorobenzene 617.02
    ethyl lactate 263.39
    propylene carbonate 1027.59
    n-methylformamide 437.82
    2-pentanol 551.66
    n-pentane 287.43
    1-propoxy-2-propanol 699.85
    1-methoxy-2-propyl acetate 537.25
    2-(2-methoxypropoxy) propanol 510.54
    mesitylene 287.69
    ε-caprolactone 1107.22
    p-cymene 347.97
    epichlorohydrin 1162.34
    1,1,1-trichloroethane 1000.43
    2-aminoethanol 346.49
    morpholine-4-carbaldehyde 957.96
    sulfolane 1547.07
    2,2,4-trimethylpentane 125.67
    2-methyltetrahydrofuran 1355.7
    n-hexyl acetate 832.35
    isooctane 104.11
    2-(2-butoxyethoxy)ethanol 645.48
    sec-butyl acetate 298.64
    tert-butyl acetate 476.63
    decalin 224.43
    glycerin 354.76
    diglyme 863.33
    acrylic acid 527.29
    isopropyl myristate 363.71
    n-butyric acid 858.48
    acetyl acetate 377.8
    di(2-ethylhexyl) phthalate 340.83
    ethyl propionate 321.38
    nitromethane 852.16
    1,2-diethoxyethane 465.89
    benzonitrile 748.96
    trioctyl phosphate 279.46
    1-bromopropane 629.43
    gamma-valerolactone 1592.0
    n-decanol 385.48
    triethyl phosphate 283.91
    4-methyl-2-pentanol 314.68
    propionitrile 549.94
    vinylene carbonate 855.93
    1,1,2-trichlorotrifluoroethane 871.69
    DMS 392.48
    cumene 265.22
    2-octanol 415.84
    2-hexanone 568.15
    octyl acetate 466.67
    limonene 559.41
    1,2-dimethoxyethane 716.78
    ethyl orthosilicate 279.24
    tributyl phosphate 328.8
    diacetone alcohol 562.32
    N,N-dimethylaniline 354.83
    acrylonitrile 573.58
    aniline 529.46
    1,3-propanediol 464.37
    bromobenzene 735.47
    dibromomethane 1114.5
    1,1,2,2-tetrachloroethane 1376.35
    2-methyl-cyclohexyl acetate 603.23
    tetrabutyl urea 423.45
    diisobutyl methanol 382.58
    2-phenylethanol 608.78
    styrene 403.98
    dioctyl adipate 481.41
    dimethyl sulfate 294.91
    ethyl butyrate 493.27
    methyl lactate 290.67
    butyl lactate 432.8
    diethyl carbonate 352.84
    propanediol butyl ether 612.12
    triethyl orthoformate 392.6
    p-tert-butyltoluene 352.75
    methyl 4-tert-butylbenzoate 544.67
    morpholine 1146.4
    tert-butylamine 676.88
    n-dodecanol 301.95
    dimethoxymethane 480.6
    ethylene carbonate 686.88
    cyrene 525.48
    2-ethoxyethyl acetate 436.79
    2-ethylhexyl acetate 559.62
    1,2,4-trichlorobenzene 763.57
    4-methylpyridine 1008.34
    dibutyl ether 547.16
    2,6-dimethyl-4-heptanol 382.58
    DEF 538.47
    dimethyl isosorbide 899.89
    tetrachloroethylene 881.12
    eugenol 483.12
    triacetin 544.83
    span 80 650.79
    1,4-butanediol 229.3
    1,1-dichloroethane 899.42
    2-methyl-1-pentanol 440.61
    methyl formate 391.62
    2-methyl-1-butanol 546.85
    n-decane 180.26
    butyronitrile 781.28
    3,7-dimethyl-1-octanol 527.51
    1-chlorooctane 471.02
    1-chlorotetradecane 205.68
    n-nonane 195.06
    undecane 132.21
    tert-butylcyclohexane 196.33
    cyclooctane 208.19
    cyclopentanol 1006.54
    tetrahydropyran 1389.25
    tert-amyl methyl ether 463.14
    2,5,8-trioxanonane 676.05
    1-hexene 631.11
    2-isopropoxyethanol 316.32
    2,2,2-trifluoroethanol 276.04
    methyl butyrate 490.34

    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%