5-Methyl-2-(methylthiomethyl)-2-hexenal

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  • Identifiers

    CAS number
    85407-25-6

    Molecular formula
    C9H16OS

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

  • Odor profile

    Fragrance
    Herbal 68.87%
    Spicy 67.76%
    Meaty 50.52%
    Onion 47.18%
    Sulfurous 39.75%
    Vegetable 36.72%
    Roasted 35.3%
    Citrus 32.06%
    Savory 31.91%
    Green 31.25%

     

    Flavor
    Green 31.96%
    Herbal 25.22%
    Onion 23.42%
    Cooked 23.06%
    Matches 22.61%
    Sulfurous 22.39%
    Spicy 22.09%
    Metallic 21.31%
    Roasted 20.69%
    Acrid 20.61%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    7.15 (neutral)

    Molecular weight
    172.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    252°C

    Flash point

    • 93.72 ˚C est.

    Solubility expt.

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

  • Synonyms

    • 5-Methyl-2-(methylthiomethyl)-2-hexenal
    • FEMA No. 4567
    • UNII-709DSH95S8
    • 709DSH95S8
    • 2-Hexenal, 5-methyl-2-((methylthio)methyl)-
    • 5-Methyl-2-((methylsulfanyl)-methyl)hex-2-enal
    • 85407-25-6
    • DTXSID30234614
    • DTXCID60157105
    • FHZUYUPNOHOVIC-WEVVVXLNSA-N
    • Methyl-2-(methylthiomethyl)-2-hexenal
    • Q27265848

  • Applications

    5-Methyl-2-(methylthiomethyl)-2-hexenal (CAS 85407-25-6) is a sulfur-containing aldehyde used primarily as a fragrance ingredient, contributing green, natural-like and complex notes to aroma formulations; it is commonly evaluated as an odorant in perfumery and considered for food-related applications as a flavor modifier, while also being explored for cosmetics and personal care as a fragrance component; it is used in household products such as air fresheners and cleaners to impart scent; and it may serve as an intermediate in the synthesis of other aroma compounds in industrial formulation development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1311.71
    methanol 1051.44
    isopropanol 1161.66
    water 0.63
    ethyl acetate 1059.66
    n-propanol 1056.92
    acetone 2285.88
    n-butanol 1009.05
    acetonitrile 1029.74
    DMF 1581.18
    toluene 691.05
    isobutanol 829.61
    1,4-dioxane 1580.52
    methyl acetate 1011.99
    THF 2488.1
    2-butanone 1392.25
    n-pentanol 630.38
    sec-butanol 892.38
    n-hexane 168.37
    ethylene glycol 206.63
    NMP 1258.34
    cyclohexane 411.96
    DMSO 1378.79
    n-butyl acetate 947.91
    n-octanol 297.93
    chloroform 2965.52
    n-propyl acetate 695.17
    acetic acid 1059.45
    dichloromethane 2159.15
    cyclohexanone 2172.44
    propylene glycol 349.23
    isopropyl acetate 647.2
    DMAc 820.82
    2-ethoxyethanol 633.87
    isopentanol 793.8
    n-heptane 107.7
    ethyl formate 676.41
    1,2-dichloroethane 1605.17
    n-hexanol 745.55
    2-methoxyethanol 1085.18
    isobutyl acetate 445.63
    tetrachloromethane 534.49
    n-pentyl acetate 470.82
    transcutol 1982.81
    n-heptanol 304.98
    ethylbenzene 319.45
    MIBK 660.93
    2-propoxyethanol 876.16
    tert-butanol 1197.47
    MTBE 981.63
    2-butoxyethanol 513.23
    propionic acid 779.23
    o-xylene 369.03
    formic acid 244.12
    diethyl ether 972.61
    m-xylene 470.61
    p-xylene 413.61
    chlorobenzene 929.62
    dimethyl carbonate 250.61
    n-octane 44.98
    formamide 343.92
    cyclopentanone 2194.01
    2-pentanone 1206.42
    anisole 576.79
    cyclopentyl methyl ether 1089.13
    gamma-butyrolactone 1778.73
    1-methoxy-2-propanol 863.15
    pyridine 1703.32
    3-pentanone 705.5
    furfural 1589.95
    n-dodecane 30.03
    diethylene glycol 599.95
    diisopropyl ether 287.59
    tert-amyl alcohol 810.27
    acetylacetone 1090.11
    n-hexadecane 35.39
    acetophenone 555.06
    methyl propionate 656.61
    isopentyl acetate 780.3
    trichloroethylene 3221.2
    n-nonanol 243.48
    cyclohexanol 1094.72
    benzyl alcohol 515.01
    2-ethylhexanol 413.78
    isooctanol 257.1
    dipropyl ether 476.47
    1,2-dichlorobenzene 746.52
    ethyl lactate 252.78
    propylene carbonate 994.7
    n-methylformamide 760.54
    2-pentanol 708.51
    n-pentane 171.31
    1-propoxy-2-propanol 719.4
    1-methoxy-2-propyl acetate 675.07
    2-(2-methoxypropoxy) propanol 388.36
    mesitylene 302.26
    ε-caprolactone 1351.09
    p-cymene 217.92
    epichlorohydrin 1960.02
    1,1,1-trichloroethane 1881.37
    2-aminoethanol 418.05
    morpholine-4-carbaldehyde 1147.32
    sulfolane 1752.77
    2,2,4-trimethylpentane 68.99
    2-methyltetrahydrofuran 1788.88
    n-hexyl acetate 636.72
    isooctane 67.49
    2-(2-butoxyethoxy)ethanol 583.06
    sec-butyl acetate 446.85
    tert-butyl acetate 702.51
    decalin 115.94
    glycerin 393.14
    diglyme 1159.55
    acrylic acid 657.97
    isopropyl myristate 214.35
    n-butyric acid 1194.16
    acetyl acetate 576.68
    di(2-ethylhexyl) phthalate 198.9
    ethyl propionate 462.16
    nitromethane 1456.39
    1,2-diethoxyethane 673.72
    benzonitrile 811.6
    trioctyl phosphate 149.81
    1-bromopropane 1007.49
    gamma-valerolactone 2157.38
    n-decanol 170.28
    triethyl phosphate 189.31
    4-methyl-2-pentanol 365.32
    propionitrile 841.48
    vinylene carbonate 894.51
    1,1,2-trichlorotrifluoroethane 1190.57
    DMS 391.36
    cumene 200.97
    2-octanol 221.48
    2-hexanone 816.73
    octyl acetate 265.39
    limonene 347.89
    1,2-dimethoxyethane 1096.99
    ethyl orthosilicate 197.59
    tributyl phosphate 191.98
    diacetone alcohol 735.55
    N,N-dimethylaniline 328.62
    acrylonitrile 970.75
    aniline 737.57
    1,3-propanediol 647.66
    bromobenzene 998.86
    dibromomethane 1602.06
    1,1,2,2-tetrachloroethane 2347.62
    2-methyl-cyclohexyl acetate 409.76
    tetrabutyl urea 244.27
    diisobutyl methanol 266.97
    2-phenylethanol 536.98
    styrene 437.23
    dioctyl adipate 303.9
    dimethyl sulfate 364.45
    ethyl butyrate 514.75
    methyl lactate 325.81
    butyl lactate 369.0
    diethyl carbonate 300.61
    propanediol butyl ether 500.99
    triethyl orthoformate 340.81
    p-tert-butyltoluene 214.66
    methyl 4-tert-butylbenzoate 411.38
    morpholine 1875.42
    tert-butylamine 758.45
    n-dodecanol 126.94
    dimethoxymethane 747.85
    ethylene carbonate 748.87
    cyrene 406.28
    2-ethoxyethyl acetate 564.04
    2-ethylhexyl acetate 567.19
    1,2,4-trichlorobenzene 869.23
    4-methylpyridine 1571.81
    dibutyl ether 382.65
    2,6-dimethyl-4-heptanol 266.97
    DEF 889.46
    dimethyl isosorbide 672.97
    tetrachloroethylene 1653.76
    eugenol 409.66
    triacetin 478.06
    span 80 432.72
    1,4-butanediol 280.86
    1,1-dichloroethane 1995.05
    2-methyl-1-pentanol 504.5
    methyl formate 591.38
    2-methyl-1-butanol 722.39
    n-decane 55.32
    butyronitrile 1076.11
    3,7-dimethyl-1-octanol 297.47
    1-chlorooctane 234.85
    1-chlorotetradecane 87.2
    n-nonane 58.11
    undecane 39.22
    tert-butylcyclohexane 101.37
    cyclooctane 106.97
    cyclopentanol 996.98
    tetrahydropyran 2127.07
    tert-amyl methyl ether 546.05
    2,5,8-trioxanonane 632.5
    1-hexene 511.3
    2-isopropoxyethanol 487.56
    2,2,2-trifluoroethanol 317.22
    methyl butyrate 710.54

    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