3-(Methylthio)propyl isovalerate

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  • Identifiers

    CAS number
    84559-98-8

    Molecular formula
    C9H18O2S

    SMILES
    CC(C)CC(=O)OCCCSC

  • Odor profile

    Fragrance
    Fruity 87.75%
    Sulfurous 81.07%
    Tropical 73.32%
    Cheesy 58.23%
    Pineapple 48.59%
    Vegetable 40.16%
    Onion 37.88%
    Sweet 35.61%
    Green 35.05%
    Ripe 34.92%

     

    Flavor
    Fruity 70.18%
    Pineapple 53.95%
    Tropical 48.64%
    Sulfury 43.38%
    Ripe 38.4%
    Green 35.9%
    Cheese 35.82%
    Tomato 33.47%
    Vegetable 31.65%
    Sulfurous 31.09%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.01 (neutral)

    Molecular weight
    190.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    246°C

    Flash point

    • 90.73 ˚C est.

  • Synonyms

    • 3-(Methylthio)propyl isovalerate
    • 84559-98-8
    • 3-methylsulfanylpropyl 3-methylbutanoate
    • EINECS 283-185-2
    • DTXSID20233550
    • 3-(Methylthio)propyl 3-methylbutanoate
    • NS00038553

  • Applications

    3-(Methylthio)propyl isovalerate, CAS 84559-98-8, is used primarily as a fragrance ingredient and odorant in perfumery and fragrance applications; it may serve as an intermediate in the synthesis of sulfur-containing aroma compounds in fragrance-related industrial manufacturing; in cosmetics and personal care, it is employed as a fragrance component in products such as shampoos, lotions, and other formulations; in household products like cleaners and laundry products, it provides a scented profile; in the coatings/inks sector, it can be used as a fragrance additive to impart scent to coatings and printed materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3077.87
    methanol 3316.35
    isopropanol 2731.39
    water 2.22
    ethyl acetate 1412.1
    n-propanol 2242.63
    acetone 4159.22
    n-butanol 2071.22
    acetonitrile 1855.79
    DMF 3093.69
    toluene 949.68
    isobutanol 1846.61
    1,4-dioxane 2810.24
    methyl acetate 1329.53
    THF 4022.92
    2-butanone 2140.78
    n-pentanol 1512.34
    sec-butanol 2006.65
    n-hexane 388.28
    ethylene glycol 495.86
    NMP 2650.28
    cyclohexane 931.2
    DMSO 3721.03
    n-butyl acetate 1484.12
    n-octanol 757.59
    chloroform 6512.14
    n-propyl acetate 1061.81
    acetic acid 3761.76
    dichloromethane 4228.58
    cyclohexanone 4423.96
    propylene glycol 867.36
    isopropyl acetate 899.48
    DMAc 1797.25
    2-ethoxyethanol 1239.23
    isopentanol 1620.2
    n-heptane 191.43
    ethyl formate 1101.2
    1,2-dichloroethane 2765.28
    n-hexanol 1598.06
    2-methoxyethanol 2115.07
    isobutyl acetate 710.27
    tetrachloromethane 789.37
    n-pentyl acetate 931.62
    transcutol 3718.32
    n-heptanol 644.11
    ethylbenzene 536.87
    MIBK 1008.38
    2-propoxyethanol 1677.71
    tert-butanol 2524.06
    MTBE 1530.2
    2-butoxyethanol 933.48
    propionic acid 1956.03
    o-xylene 578.87
    formic acid 923.19
    diethyl ether 1398.53
    m-xylene 642.73
    p-xylene 822.55
    chlorobenzene 1683.86
    dimethyl carbonate 366.05
    n-octane 80.62
    formamide 965.53
    cyclopentanone 3651.08
    2-pentanone 1780.78
    anisole 895.29
    cyclopentyl methyl ether 1771.47
    gamma-butyrolactone 3102.35
    1-methoxy-2-propanol 1638.52
    pyridine 2859.01
    3-pentanone 1118.78
    furfural 2646.64
    n-dodecane 57.72
    diethylene glycol 1079.81
    diisopropyl ether 425.1
    tert-amyl alcohol 1858.4
    acetylacetone 1651.41
    n-hexadecane 68.51
    acetophenone 978.65
    methyl propionate 973.82
    isopentyl acetate 1306.88
    trichloroethylene 5828.95
    n-nonanol 601.92
    cyclohexanol 2701.5
    benzyl alcohol 977.98
    2-ethylhexanol 822.29
    isooctanol 504.9
    dipropyl ether 736.93
    1,2-dichlorobenzene 1459.27
    ethyl lactate 462.99
    propylene carbonate 1720.07
    n-methylformamide 1514.07
    2-pentanol 1437.08
    n-pentane 278.02
    1-propoxy-2-propanol 1347.9
    1-methoxy-2-propyl acetate 1045.68
    2-(2-methoxypropoxy) propanol 804.91
    mesitylene 434.57
    ε-caprolactone 2703.72
    p-cymene 337.39
    epichlorohydrin 2993.3
    1,1,1-trichloroethane 3027.56
    2-aminoethanol 1094.89
    morpholine-4-carbaldehyde 2276.07
    sulfolane 3752.45
    2,2,4-trimethylpentane 116.34
    2-methyltetrahydrofuran 2907.84
    n-hexyl acetate 1365.5
    isooctane 92.67
    2-(2-butoxyethoxy)ethanol 1171.15
    sec-butyl acetate 689.28
    tert-butyl acetate 1049.48
    decalin 229.24
    glycerin 960.31
    diglyme 2000.47
    acrylic acid 1694.55
    isopropyl myristate 440.65
    n-butyric acid 2743.15
    acetyl acetate 936.87
    di(2-ethylhexyl) phthalate 405.9
    ethyl propionate 714.01
    nitromethane 3694.83
    1,2-diethoxyethane 1110.79
    benzonitrile 1614.94
    trioctyl phosphate 322.32
    1-bromopropane 1607.69
    gamma-valerolactone 3707.3
    n-decanol 412.57
    triethyl phosphate 346.52
    4-methyl-2-pentanol 675.79
    propionitrile 1434.05
    vinylene carbonate 1669.8
    1,1,2-trichlorotrifluoroethane 2498.0
    DMS 735.34
    cumene 350.89
    2-octanol 531.07
    2-hexanone 1431.33
    octyl acetate 589.65
    limonene 604.93
    1,2-dimethoxyethane 2049.6
    ethyl orthosilicate 341.91
    tributyl phosphate 424.81
    diacetone alcohol 1266.96
    N,N-dimethylaniline 600.83
    acrylonitrile 1634.13
    aniline 1274.84
    1,3-propanediol 1465.58
    bromobenzene 1718.8
    dibromomethane 3286.46
    1,1,2,2-tetrachloroethane 4858.46
    2-methyl-cyclohexyl acetate 776.91
    tetrabutyl urea 557.3
    diisobutyl methanol 467.03
    2-phenylethanol 945.11
    styrene 760.13
    dioctyl adipate 635.82
    dimethyl sulfate 644.86
    ethyl butyrate 803.3
    methyl lactate 572.41
    butyl lactate 809.28
    diethyl carbonate 502.42
    propanediol butyl ether 1145.05
    triethyl orthoformate 543.02
    p-tert-butyltoluene 324.73
    methyl 4-tert-butylbenzoate 759.31
    morpholine 3478.59
    tert-butylamine 1523.02
    n-dodecanol 305.69
    dimethoxymethane 1116.48
    ethylene carbonate 1375.57
    cyrene 768.14
    2-ethoxyethyl acetate 952.53
    2-ethylhexyl acetate 950.39
    1,2,4-trichlorobenzene 1703.83
    4-methylpyridine 2634.52
    dibutyl ether 864.79
    2,6-dimethyl-4-heptanol 467.03
    DEF 1542.78
    dimethyl isosorbide 1251.91
    tetrachloroethylene 3088.77
    eugenol 795.24
    triacetin 991.88
    span 80 972.66
    1,4-butanediol 680.1
    1,1-dichloroethane 3248.65
    2-methyl-1-pentanol 1133.3
    methyl formate 1094.42
    2-methyl-1-butanol 1490.12
    n-decane 113.49
    butyronitrile 1881.61
    3,7-dimethyl-1-octanol 697.8
    1-chlorooctane 510.78
    1-chlorotetradecane 175.92
    n-nonane 124.24
    undecane 74.84
    tert-butylcyclohexane 181.89
    cyclooctane 202.22
    cyclopentanol 2382.36
    tetrahydropyran 3886.08
    tert-amyl methyl ether 946.16
    2,5,8-trioxanonane 1240.92
    1-hexene 1174.71
    2-isopropoxyethanol 915.7
    2,2,2-trifluoroethanol 905.22
    methyl butyrate 1186.64

    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