4-Methyl-2-(methylthiomethyl)-2-hexenal

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  • Identifiers

    CAS number
    99910-84-6

    Molecular formula
    C9H16OS

    SMILES
    CCC(C)/C=C(/CSC)\C=O

  • Odor profile

    Fragrance
    Herbal 67.12%
    Spicy 66.15%
    Meaty 49.71%
    Onion 46.49%
    Sulfurous 38.26%
    Vegetable 36.12%
    Green 34.74%
    Roasted 34.61%
    Citrus 34.6%
    Grapefruit 31.39%

     

    Flavor
    Herbal 32.04%
    Green 29.43%
    Spicy 24.42%
    Matches 21.87%
    Cooked 20.45%
    Sulfurous 20.3%
    Acrid 19.89%
    Bloody 19.43%
    Syrup 19.04%
    Carrot 18.99%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    6.96 (neutral)

    Molecular weight
    172.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    244°C

    Flash point

    • 101.34 ˚C est.

    Solubility expt.

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

  • Synonyms

    • FEMA No. 4566
    • 4-Methyl-2-(methylthiomethyl)-2-hexenal
    • UNII-2W7IW92688
    • 2-Hexenal, 4-methyl-2-((methylthio)methyl)-
    • 2W7IW92688
    • 4-Methyl-2-((methylsulfanyl)-methyl)hex-2-enal
    • (+/-)-4-Methyl-2-(methylthiomethyl)-2-hexenal
    • 4-Methyl-2-(methylthiomethyl)-2-hexenal, (+/-)-
    • 99910-84-6
    • 2-Hexenal, 4-methyl-2-[(methylthio)methyl]-
    • SCHEMBL10934263
    • Q27255691

  • Applications

    Chemical name: 4-Methyl-2-(methylthiomethyl)-2-hexenal; CAS number: 99910-84-6. This compound is an aroma-active ingredient used in perfumery/fragrance, providing green, fresh notes and often serving as a building block in fragrance formulations. It may be evaluated and used as a flavor/aroma ingredient in flavor formulations for foods and beverages within regulatory limits. In cosmetics/personal care, it can function as a fragrance additive; in household products such as cleaners and air fresheners, it can act as an odorant or fragrance booster. In industrial manufacturing, it may be used as an intermediate in the synthesis of other aroma compounds or in related fragrance chemistry. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1206.79
    methanol 1008.73
    isopropanol 998.33
    water 0.36
    ethyl acetate 744.9
    n-propanol 922.19
    acetone 1546.76
    n-butanol 855.65
    acetonitrile 862.6
    DMF 1424.65
    toluene 735.71
    isobutanol 656.21
    1,4-dioxane 1451.68
    methyl acetate 738.6
    THF 1794.22
    2-butanone 1040.46
    n-pentanol 554.74
    sec-butanol 706.08
    n-hexane 84.63
    ethylene glycol 158.47
    NMP 1017.39
    cyclohexane 296.49
    DMSO 1323.55
    n-butyl acetate 832.45
    n-octanol 257.19
    chloroform 2657.48
    n-propyl acetate 533.39
    acetic acid 722.37
    dichloromethane 2316.41
    cyclohexanone 1888.56
    propylene glycol 256.06
    isopropyl acetate 413.5
    DMAc 641.1
    2-ethoxyethanol 517.65
    isopentanol 598.17
    n-heptane 90.25
    ethyl formate 624.91
    1,2-dichloroethane 1457.13
    n-hexanol 709.29
    2-methoxyethanol 908.93
    isobutyl acetate 315.94
    tetrachloromethane 463.6
    n-pentyl acetate 408.31
    transcutol 1548.21
    n-heptanol 257.7
    ethylbenzene 292.05
    MIBK 417.27
    2-propoxyethanol 758.97
    tert-butanol 816.24
    MTBE 582.28
    2-butoxyethanol 426.92
    propionic acid 588.03
    o-xylene 339.69
    formic acid 167.02
    diethyl ether 694.09
    m-xylene 402.69
    p-xylene 351.0
    chlorobenzene 920.71
    dimethyl carbonate 180.69
    n-octane 35.24
    formamide 282.01
    cyclopentanone 1647.56
    2-pentanone 878.01
    anisole 467.13
    cyclopentyl methyl ether 773.18
    gamma-butyrolactone 1394.82
    1-methoxy-2-propanol 661.25
    pyridine 1732.22
    3-pentanone 475.71
    furfural 1330.31
    n-dodecane 25.03
    diethylene glycol 465.62
    diisopropyl ether 171.4
    tert-amyl alcohol 540.19
    acetylacetone 697.37
    n-hexadecane 29.93
    acetophenone 467.26
    methyl propionate 478.84
    isopentyl acetate 626.65
    trichloroethylene 2892.92
    n-nonanol 210.54
    cyclohexanol 920.64
    benzyl alcohol 472.19
    2-ethylhexanol 391.99
    isooctanol 207.89
    dipropyl ether 387.29
    1,2-dichlorobenzene 694.74
    ethyl lactate 199.06
    propylene carbonate 777.66
    n-methylformamide 674.76
    2-pentanol 509.89
    n-pentane 103.83
    1-propoxy-2-propanol 595.55
    1-methoxy-2-propyl acetate 525.44
    2-(2-methoxypropoxy) propanol 315.36
    mesitylene 238.88
    ε-caprolactone 1190.21
    p-cymene 207.96
    epichlorohydrin 1595.29
    1,1,1-trichloroethane 1508.61
    2-aminoethanol 346.57
    morpholine-4-carbaldehyde 1034.44
    sulfolane 1306.36
    2,2,4-trimethylpentane 40.91
    2-methyltetrahydrofuran 1321.16
    n-hexyl acetate 497.99
    isooctane 40.19
    2-(2-butoxyethoxy)ethanol 467.01
    sec-butyl acetate 311.75
    tert-butyl acetate 405.89
    decalin 79.61
    glycerin 263.3
    diglyme 945.89
    acrylic acid 476.13
    isopropyl myristate 175.2
    n-butyric acid 898.7
    acetyl acetate 368.9
    di(2-ethylhexyl) phthalate 177.27
    ethyl propionate 347.89
    nitromethane 1118.66
    1,2-diethoxyethane 588.41
    benzonitrile 845.48
    trioctyl phosphate 131.99
    1-bromopropane 902.84
    gamma-valerolactone 1757.54
    n-decanol 149.04
    triethyl phosphate 162.0
    4-methyl-2-pentanol 249.31
    propionitrile 751.87
    vinylene carbonate 781.44
    1,1,2-trichlorotrifluoroethane 932.24
    DMS 303.2
    cumene 167.52
    2-octanol 186.34
    2-hexanone 574.78
    octyl acetate 215.62
    limonene 316.64
    1,2-dimethoxyethane 917.05
    ethyl orthosilicate 165.17
    tributyl phosphate 160.4
    diacetone alcohol 471.57
    N,N-dimethylaniline 271.7
    acrylonitrile 886.42
    aniline 688.2
    1,3-propanediol 532.07
    bromobenzene 980.61
    dibromomethane 1652.04
    1,1,2,2-tetrachloroethane 1937.17
    2-methyl-cyclohexyl acetate 331.5
    tetrabutyl urea 210.95
    diisobutyl methanol 221.4
    2-phenylethanol 498.04
    styrene 403.29
    dioctyl adipate 253.26
    dimethyl sulfate 254.65
    ethyl butyrate 452.73
    methyl lactate 229.46
    butyl lactate 304.17
    diethyl carbonate 269.06
    propanediol butyl ether 395.77
    triethyl orthoformate 284.98
    p-tert-butyltoluene 193.98
    methyl 4-tert-butylbenzoate 334.61
    morpholine 1746.49
    tert-butylamine 522.6
    n-dodecanol 111.37
    dimethoxymethane 634.49
    ethylene carbonate 622.57
    cyrene 330.22
    2-ethoxyethyl acetate 488.84
    2-ethylhexyl acetate 482.33
    1,2,4-trichlorobenzene 790.63
    4-methylpyridine 1525.28
    dibutyl ether 308.46
    2,6-dimethyl-4-heptanol 221.4
    DEF 710.31
    dimethyl isosorbide 564.68
    tetrachloroethylene 1324.25
    eugenol 355.68
    triacetin 360.65
    span 80 355.75
    1,4-butanediol 235.47
    1,1-dichloroethane 1624.28
    2-methyl-1-pentanol 405.62
    methyl formate 507.32
    2-methyl-1-butanol 544.13
    n-decane 45.13
    butyronitrile 1000.15
    3,7-dimethyl-1-octanol 250.73
    1-chlorooctane 202.34
    1-chlorotetradecane 73.45
    n-nonane 46.39
    undecane 32.26
    tert-butylcyclohexane 65.24
    cyclooctane 72.16
    cyclopentanol 829.29
    tetrahydropyran 1886.34
    tert-amyl methyl ether 369.07
    2,5,8-trioxanonane 550.3
    1-hexene 332.62
    2-isopropoxyethanol 359.28
    2,2,2-trifluoroethanol 194.0
    methyl butyrate 559.07

    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