3-Mercapto-3-methylbutyl isovalerate

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  • Identifiers

    CAS number
    612071-27-9

    Molecular formula
    C10H20O2S

    SMILES
    CC(C)CC(=O)OCCC(C)(C)S

  • Odor profile

    Fragrance
    Fruity 85.99%
    Sulfurous 79.41%
    Tropical 73.86%
    Black currant 44.34%
    Grape 38.01%
    Sweet 35.27%
    Cheesy 35.22%
    Meaty 33.24%
    Grapefruit 32.53%
    Peach 30.4%

     

    Flavor
    Fruity 81.71%
    Tropical 54.71%
    Pineapple 47.32%
    Green 44.37%
    Sweet 40.86%
    Herbal 38.4%
    Berry 36.61%
    Ripe 36.5%
    Banana 30.19%
    Apple 29.92%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    7.63 (neutral)

    Molecular weight
    204.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    244°C

    Flash point

    • 80.65 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 3-Mercapto-3-methylbutyl isovalerate
    • 612071-27-9
    • FEMA No. 4584
    • UNII-HJX835LB3C
    • HJX835LB3C
    • Butanoic acid, 3-methyl-, 3-mercapto-3-methylbutyl ester
    • (3-methyl-3-sulfanylbutyl) 3-methylbutanoate
    • DTXSID20210129
    • 3-MERCAPTOMETHYLBUTYL ISOVALERATE
    • SCHEMBL18339269
    • DTXCID70132620
    • 3-Mercapto-3-methylbutyl 3-methylbutanoate
    • Q27279963

  • Applications

    3-Mercapto-3-methylbutyl isovalerate (CAS 612071-27-9) is typically used in perfumery and cosmetics as a sulfur-containing fragrance ingredient and odorant, contributing distinctive fruity notes and characteristic sulfur notes, and may function as a fragrance component in fine fragrances and personal care products. It is often employed as an intermediate in fragrance synthesis, enabling the construction of more complex odor profiles. The compound may also be used in household products and cleaners as a scent additive, helping to impart or enhance specific fragrance notes. In industrial manufacturing, it can serve as an odor-active intermediate or ingredient within specialty chemical formulations and scented coatings or inks, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 556.16
    methanol 616.6
    isopropanol 502.62
    water 5.93
    ethyl acetate 371.53
    n-propanol 398.16
    acetone 579.09
    n-butanol 345.88
    acetonitrile 283.99
    DMF 653.66
    toluene 155.39
    isobutanol 306.83
    1,4-dioxane 714.19
    methyl acetate 390.83
    THF 1209.9
    2-butanone 416.09
    n-pentanol 256.51
    sec-butanol 424.46
    n-hexane 41.94
    ethylene glycol 165.33
    NMP 869.27
    cyclohexane 70.88
    DMSO 568.21
    n-butyl acetate 432.32
    n-octanol 329.12
    chloroform 1404.93
    n-propyl acetate 290.1
    acetic acid 1075.01
    dichloromethane 807.98
    cyclohexanone 700.86
    propylene glycol 439.44
    isopropyl acetate 308.36
    DMAc 605.2
    2-ethoxyethanol 352.64
    isopentanol 300.48
    n-heptane 40.19
    ethyl formate 274.79
    1,2-dichloroethane 398.19
    n-hexanol 492.17
    2-methoxyethanol 653.09
    isobutyl acetate 256.89
    tetrachloromethane 135.12
    n-pentyl acetate 279.41
    transcutol 1343.47
    n-heptanol 255.52
    ethylbenzene 124.93
    MIBK 262.1
    2-propoxyethanol 690.76
    tert-butanol 677.62
    MTBE 358.71
    2-butoxyethanol 399.57
    propionic acid 509.1
    o-xylene 138.45
    formic acid 310.13
    diethyl ether 212.31
    m-xylene 150.66
    p-xylene 206.98
    chlorobenzene 321.54
    dimethyl carbonate 151.87
    n-octane 23.85
    formamide 257.62
    cyclopentanone 794.37
    2-pentanone 326.94
    anisole 301.06
    cyclopentyl methyl ether 426.94
    gamma-butyrolactone 894.97
    1-methoxy-2-propanol 632.8
    pyridine 451.44
    3-pentanone 230.62
    furfural 784.29
    n-dodecane 27.37
    diethylene glycol 503.33
    diisopropyl ether 103.72
    tert-amyl alcohol 534.42
    acetylacetone 507.17
    n-hexadecane 29.91
    acetophenone 332.74
    methyl propionate 293.04
    isopentyl acetate 438.03
    trichloroethylene 1030.76
    n-nonanol 289.82
    cyclohexanol 461.99
    benzyl alcohol 287.63
    2-ethylhexanol 300.39
    isooctanol 209.78
    dipropyl ether 204.44
    1,2-dichlorobenzene 340.09
    ethyl lactate 231.49
    propylene carbonate 665.77
    n-methylformamide 325.09
    2-pentanol 293.05
    n-pentane 33.23
    1-propoxy-2-propanol 566.18
    1-methoxy-2-propyl acetate 496.11
    2-(2-methoxypropoxy) propanol 494.45
    mesitylene 108.95
    ε-caprolactone 695.04
    p-cymene 133.61
    epichlorohydrin 805.46
    1,1,1-trichloroethane 569.46
    2-aminoethanol 351.8
    morpholine-4-carbaldehyde 819.93
    sulfolane 979.73
    2,2,4-trimethylpentane 36.77
    2-methyltetrahydrofuran 738.44
    n-hexyl acetate 487.01
    isooctane 28.14
    2-(2-butoxyethoxy)ethanol 618.63
    sec-butyl acetate 233.15
    tert-butyl acetate 422.47
    decalin 48.44
    glycerin 470.91
    diglyme 825.01
    acrylic acid 440.74
    isopropyl myristate 227.27
    n-butyric acid 637.52
    acetyl acetate 358.55
    di(2-ethylhexyl) phthalate 238.61
    ethyl propionate 241.48
    nitromethane 830.17
    1,2-diethoxyethane 347.31
    benzonitrile 351.19
    trioctyl phosphate 177.21
    1-bromopropane 230.92
    gamma-valerolactone 1026.15
    n-decanol 220.58
    triethyl phosphate 178.85
    4-methyl-2-pentanol 210.11
    propionitrile 232.6
    vinylene carbonate 532.1
    1,1,2-trichlorotrifluoroethane 798.98
    DMS 347.97
    cumene 111.2
    2-octanol 209.78
    2-hexanone 289.99
    octyl acetate 290.92
    limonene 199.17
    1,2-dimethoxyethane 533.67
    ethyl orthosilicate 171.07
    tributyl phosphate 218.21
    diacetone alcohol 585.07
    N,N-dimethylaniline 214.21
    acrylonitrile 278.38
    aniline 274.22
    1,3-propanediol 427.02
    bromobenzene 287.2
    dibromomethane 540.07
    1,1,2,2-tetrachloroethane 992.54
    2-methyl-cyclohexyl acetate 357.12
    tetrabutyl urea 261.2
    diisobutyl methanol 178.62
    2-phenylethanol 382.55
    styrene 139.43
    dioctyl adipate 326.55
    dimethyl sulfate 259.91
    ethyl butyrate 302.27
    methyl lactate 284.58
    butyl lactate 301.74
    diethyl carbonate 220.69
    propanediol butyl ether 569.55
    triethyl orthoformate 239.79
    p-tert-butyltoluene 137.39
    methyl 4-tert-butylbenzoate 407.39
    morpholine 823.7
    tert-butylamine 359.01
    n-dodecanol 172.12
    dimethoxymethane 334.5
    ethylene carbonate 415.85
    cyrene 446.54
    2-ethoxyethyl acetate 343.46
    2-ethylhexyl acetate 337.29
    1,2,4-trichlorobenzene 469.79
    4-methylpyridine 508.15
    dibutyl ether 239.16
    2,6-dimethyl-4-heptanol 178.62
    DEF 324.31
    dimethyl isosorbide 755.82
    tetrachloroethylene 492.46
    eugenol 396.15
    triacetin 503.94
    span 80 561.45
    1,4-butanediol 189.23
    1,1-dichloroethane 551.55
    2-methyl-1-pentanol 242.19
    methyl formate 283.12
    2-methyl-1-butanol 282.96
    n-decane 43.21
    butyronitrile 274.82
    3,7-dimethyl-1-octanol 322.03
    1-chlorooctane 168.62
    1-chlorotetradecane 80.73
    n-nonane 40.23
    undecane 33.47
    tert-butylcyclohexane 53.61
    cyclooctane 26.03
    cyclopentanol 527.64
    tetrahydropyran 608.87
    tert-amyl methyl ether 275.95
    2,5,8-trioxanonane 626.75
    1-hexene 127.61
    2-isopropoxyethanol 306.84
    2,2,2-trifluoroethanol 333.14
    methyl butyrate 329.0

    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