(Methylthio)methyl isovalerate

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  • Identifiers

    CAS number
    72064-62-1

    Molecular formula
    C7H14O2S

    SMILES
    CC(C)CC(=O)OCSC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 89.32%
    Sulfurous 72.69%
    Tropical 69.51%
    Cheesy 67.6%
    Pineapple 48.01%
    Ripe 41.92%
    Dairy 36.23%
    Vegetable 36.13%
    Sweet 35.56%
    Cabbage 31.71%

     

    Flavor
    Fruity 78.33%
    Pineapple 53.39%
    Tropical 45.14%
    Ripe 40.43%
    Cheese 38.44%
    Sulfury 37.12%
    Green 35.45%
    Sweet 33.44%
    Berry 31.96%
    Tomato 31.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    7.48 (neutral)

    Molecular weight
    162.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    201°C

    Flash point

    • 65.99 ˚C est.

  • Synonyms

    • (Methylthio)methyl isovalerate
    • 72064-62-1
    • EINECS 276-311-2
    • Methylthiomethyl Isovalerate
    • (METHYLSULFANYL)METHYL 3-METHYLBUTANOATE
    • SCHEMBL11158128
    • DTXSID50992789
    • NS00063048
    • 72064-62-1

  • Applications

    With CAS 72064-62-1 and the name (Methylthio)methyl isovalerate, applications are primarily in the fragrance and cosmetic industries: it is used as a fragrance ingredient or odorant in perfumery and personal care formulations; acts as a key intermediate in the synthesis of sulfur-containing aroma compounds; may be used as a fragrance additive in cleaning and household products; serves as an intermediate in industrial chemical manufacturing for the preparation of related esters; and can be incorporated into coatings, inks, or adhesives to impart fragrance or as a precursor for aroma compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2233.82
    methanol 2826.9
    isopropanol 2002.57
    water 19.49
    ethyl acetate 548.5
    n-propanol 1690.32
    acetone 1729.93
    n-butanol 1534.24
    acetonitrile 1027.08
    DMF 1758.72
    toluene 334.23
    isobutanol 1343.05
    1,4-dioxane 1523.01
    methyl acetate 663.57
    THF 2198.97
    2-butanone 953.89
    n-pentanol 1063.83
    sec-butanol 1541.49
    n-hexane 258.91
    ethylene glycol 706.76
    NMP 1473.98
    cyclohexane 478.94
    DMSO 1527.08
    n-butyl acetate 652.34
    n-octanol 576.2
    chloroform 3459.35
    n-propyl acetate 509.54
    acetic acid 3268.47
    dichloromethane 1872.27
    cyclohexanone 1755.65
    propylene glycol 1028.39
    isopropyl acetate 400.69
    DMAc 1074.41
    2-ethoxyethanol 938.7
    isopentanol 1135.94
    n-heptane 127.47
    ethyl formate 599.02
    1,2-dichloroethane 1115.54
    n-hexanol 1075.84
    2-methoxyethanol 1661.77
    isobutyl acetate 378.17
    tetrachloromethane 472.38
    n-pentyl acetate 457.14
    transcutol 1889.79
    n-heptanol 529.07
    ethylbenzene 258.44
    MIBK 478.0
    2-propoxyethanol 1120.83
    tert-butanol 1918.49
    MTBE 903.35
    2-butoxyethanol 714.49
    propionic acid 1435.88
    o-xylene 261.62
    formic acid 1102.91
    diethyl ether 663.7
    m-xylene 253.71
    p-xylene 401.06
    chlorobenzene 702.82
    dimethyl carbonate 211.64
    n-octane 58.46
    formamide 866.25
    cyclopentanone 1680.98
    2-pentanone 770.92
    anisole 497.44
    cyclopentyl methyl ether 864.9
    gamma-butyrolactone 1593.3
    1-methoxy-2-propanol 1180.05
    pyridine 1318.6
    3-pentanone 489.07
    furfural 1472.62
    n-dodecane 48.93
    diethylene glycol 895.33
    diisopropyl ether 220.84
    tert-amyl alcohol 1474.35
    acetylacetone 713.07
    n-hexadecane 54.56
    acetophenone 532.99
    methyl propionate 439.51
    isopentyl acetate 609.75
    trichloroethylene 2521.23
    n-nonanol 461.99
    cyclohexanol 1509.05
    benzyl alcohol 605.8
    2-ethylhexanol 535.86
    isooctanol 399.64
    dipropyl ether 384.88
    1,2-dichlorobenzene 632.45
    ethyl lactate 319.39
    propylene carbonate 953.5
    n-methylformamide 987.27
    2-pentanol 972.91
    n-pentane 207.01
    1-propoxy-2-propanol 825.42
    1-methoxy-2-propyl acetate 473.41
    2-(2-methoxypropoxy) propanol 539.55
    mesitylene 193.15
    ε-caprolactone 1240.22
    p-cymene 186.21
    epichlorohydrin 1422.88
    1,1,1-trichloroethane 1324.06
    2-aminoethanol 1181.78
    morpholine-4-carbaldehyde 1272.41
    sulfolane 1773.08
    2,2,4-trimethylpentane 90.81
    2-methyltetrahydrofuran 1510.27
    n-hexyl acetate 755.63
    isooctane 70.36
    2-(2-butoxyethoxy)ethanol 774.29
    sec-butyl acetate 341.44
    tert-butyl acetate 510.39
    decalin 138.69
    glycerin 1052.69
    diglyme 1211.86
    acrylic acid 1383.89
    isopropyl myristate 255.29
    n-butyric acid 1653.37
    acetyl acetate 437.02
    di(2-ethylhexyl) phthalate 272.58
    ethyl propionate 354.88
    nitromethane 2094.75
    1,2-diethoxyethane 514.68
    benzonitrile 796.1
    trioctyl phosphate 221.33
    1-bromopropane 782.48
    gamma-valerolactone 1810.71
    n-decanol 317.62
    triethyl phosphate 202.16
    4-methyl-2-pentanol 483.49
    propionitrile 830.72
    vinylene carbonate 904.2
    1,1,2-trichlorotrifluoroethane 1573.79
    DMS 393.14
    cumene 196.46
    2-octanol 406.09
    2-hexanone 723.61
    octyl acetate 350.02
    limonene 301.29
    1,2-dimethoxyethane 1309.49
    ethyl orthosilicate 206.11
    tributyl phosphate 260.72
    diacetone alcohol 740.81
    N,N-dimethylaniline 362.0
    acrylonitrile 964.22
    aniline 658.44
    1,3-propanediol 1406.88
    bromobenzene 627.12
    dibromomethane 1529.31
    1,1,2,2-tetrachloroethane 2255.03
    2-methyl-cyclohexyl acetate 424.86
    tetrabutyl urea 323.07
    diisobutyl methanol 299.82
    2-phenylethanol 558.1
    styrene 338.79
    dioctyl adipate 361.45
    dimethyl sulfate 353.99
    ethyl butyrate 377.74
    methyl lactate 412.78
    butyl lactate 467.13
    diethyl carbonate 269.37
    propanediol butyl ether 878.39
    triethyl orthoformate 296.08
    p-tert-butyltoluene 183.19
    methyl 4-tert-butylbenzoate 485.46
    morpholine 1822.09
    tert-butylamine 1219.53
    n-dodecanol 240.21
    dimethoxymethane 654.34
    ethylene carbonate 724.17
    cyrene 522.65
    2-ethoxyethyl acetate 451.38
    2-ethylhexyl acetate 439.11
    1,2,4-trichlorobenzene 789.16
    4-methylpyridine 1148.83
    dibutyl ether 436.03
    2,6-dimethyl-4-heptanol 299.82
    DEF 706.03
    dimethyl isosorbide 694.46
    tetrachloroethylene 1574.82
    eugenol 537.99
    triacetin 550.25
    span 80 665.41
    1,4-butanediol 627.88
    1,1-dichloroethane 1472.4
    2-methyl-1-pentanol 838.23
    methyl formate 721.74
    2-methyl-1-butanol 1086.52
    n-decane 84.48
    butyronitrile 1012.83
    3,7-dimethyl-1-octanol 481.65
    1-chlorooctane 332.29
    1-chlorotetradecane 123.44
    n-nonane 87.42
    undecane 61.26
    tert-butylcyclohexane 125.7
    cyclooctane 110.91
    cyclopentanol 1584.46
    tetrahydropyran 1761.76
    tert-amyl methyl ether 592.26
    2,5,8-trioxanonane 761.89
    1-hexene 669.63
    2-isopropoxyethanol 634.08
    2,2,2-trifluoroethanol 849.13
    methyl butyrate 589.74

    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