4-Methyl-2-(methylthiomethyl)-2-pentenal

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  • Identifiers

    CAS number
    40878-73-7

    Molecular formula
    C8H14OS

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

  • Odor profile

    Fragrance
    Spicy 68.97%
    Herbal 68.85%
    Onion 51.53%
    Sulfurous 50.25%
    Vegetable 42.93%
    Meaty 42.92%
    Green 37.56%
    Pungent 35.27%
    Roasted 30.07%
    Savory 29.56%

     

    Flavor
    Cooked 26.98%
    Onion 26.73%
    Sulfurous 25.0%
    Roasted 23.7%
    Matches 22.3%
    Burnt 21.3%
    Cabbage 21.07%
    Green 20.87%
    Acrid 20.06%
    Herbal 19.81%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    6.44 (neutral)

    Molecular weight
    158.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    233°C

    Flash point

    • 91.94 ˚C est.

    Solubility expt.

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

  • Synonyms

    • 4-Methyl-2-(methylthiomethyl)-2-pentenal
    • FEMA No. 4568
    • UNII-1G46E74K99
    • 2-Methylmercaptomethyl-4-methylpent-2-enal
    • 2-Pentenal, 4-methyl-2-((methylthio)methyl)-
    • 1G46E74K99
    • 40878-73-7
    • 4-Methyl-2-((methylsulfanyl)- methyl)pent-2-enal
    • DTXSID10193856
    • 4-METHYL-2-(METHYLTHIOMETHYL)-2-PENTANAL
    • 2-Pentenal, 4-methyl-2-[(methylthio)methyl]-
    • DTXCID50116347
    • Q27252380
    • 4-METHYL-2-((METHYLSULFANYL)-METHYL)PENT-2-ENAL

  • Applications

    4-Methyl-2-(methylthiomethyl)-2-pentenal, CAS 40878-73-7, is typically used as an intermediate in fragrance chemistry and as an odorant-building block for the aroma industry; it may serve as a precursor for sulfur-containing aroma compounds and related fragrance ingredients, and can appear in cosmetics and personal care formulations as a fragrance component; it is commonly considered for application in household products such as air fresheners and cleaners as a scent additive; potential uses include coatings and inks as a fragrance modifier and, in some cases, as a functional additive in polymers/plastics to impart or modulate aroma; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 323.95
    methanol 346.36
    isopropanol 266.79
    water 0.45
    ethyl acetate 152.72
    n-propanol 248.14
    acetone 322.27
    n-butanol 254.38
    acetonitrile 209.59
    DMF 470.2
    toluene 228.9
    isobutanol 189.46
    1,4-dioxane 412.24
    methyl acetate 173.41
    THF 625.63
    2-butanone 257.13
    n-pentanol 193.06
    sec-butanol 206.37
    n-hexane 47.3
    ethylene glycol 76.12
    NMP 428.95
    cyclohexane 116.47
    DMSO 394.76
    n-butyl acetate 264.04
    n-octanol 137.16
    chloroform 945.13
    n-propyl acetate 146.23
    acetic acid 227.58
    dichloromethane 716.62
    cyclohexanone 534.86
    propylene glycol 105.87
    isopropyl acetate 99.61
    DMAc 264.61
    2-ethoxyethanol 186.47
    isopentanol 189.42
    n-heptane 67.6
    ethyl formate 178.79
    1,2-dichloroethane 377.69
    n-hexanol 301.56
    2-methoxyethanol 300.36
    isobutyl acetate 110.43
    tetrachloromethane 165.58
    n-pentyl acetate 153.02
    transcutol 494.04
    n-heptanol 129.46
    ethylbenzene 126.2
    MIBK 133.2
    2-propoxyethanol 305.13
    tert-butanol 228.7
    MTBE 147.9
    2-butoxyethanol 185.44
    propionic acid 181.36
    o-xylene 141.08
    formic acid 71.57
    diethyl ether 154.1
    m-xylene 156.56
    p-xylene 148.64
    chlorobenzene 287.43
    dimethyl carbonate 66.78
    n-octane 26.58
    formamide 94.29
    cyclopentanone 527.52
    2-pentanone 216.17
    anisole 189.46
    cyclopentyl methyl ether 256.19
    gamma-butyrolactone 459.72
    1-methoxy-2-propanol 225.37
    pyridine 500.87
    3-pentanone 142.34
    furfural 503.34
    n-dodecane 19.72
    diethylene glycol 213.14
    diisopropyl ether 52.43
    tert-amyl alcohol 169.33
    acetylacetone 192.77
    n-hexadecane 22.63
    acetophenone 201.02
    methyl propionate 131.63
    isopentyl acetate 232.8
    trichloroethylene 818.69
    n-nonanol 117.85
    cyclohexanol 306.15
    benzyl alcohol 192.98
    2-ethylhexanol 186.83
    isooctanol 104.62
    dipropyl ether 164.78
    1,2-dichlorobenzene 268.11
    ethyl lactate 97.37
    propylene carbonate 293.2
    n-methylformamide 216.92
    2-pentanol 159.04
    n-pentane 51.41
    1-propoxy-2-propanol 246.63
    1-methoxy-2-propyl acetate 192.03
    2-(2-methoxypropoxy) propanol 175.96
    mesitylene 102.79
    ε-caprolactone 375.34
    p-cymene 123.23
    epichlorohydrin 475.3
    1,1,1-trichloroethane 403.16
    2-aminoethanol 138.6
    morpholine-4-carbaldehyde 396.18
    sulfolane 493.95
    2,2,4-trimethylpentane 22.32
    2-methyltetrahydrofuran 404.57
    n-hexyl acetate 207.76
    isooctane 21.07
    2-(2-butoxyethoxy)ethanol 225.03
    sec-butyl acetate 99.78
    tert-butyl acetate 121.11
    decalin 46.57
    glycerin 121.01
    diglyme 395.18
    acrylic acid 170.28
    isopropyl myristate 96.35
    n-butyric acid 253.29
    acetyl acetate 98.63
    di(2-ethylhexyl) phthalate 107.09
    ethyl propionate 110.01
    nitromethane 303.15
    1,2-diethoxyethane 201.34
    benzonitrile 325.28
    trioctyl phosphate 79.49
    1-bromopropane 258.59
    gamma-valerolactone 582.78
    n-decanol 89.67
    triethyl phosphate 93.6
    4-methyl-2-pentanol 89.52
    propionitrile 207.32
    vinylene carbonate 302.24
    1,1,2-trichlorotrifluoroethane 345.76
    DMS 124.18
    cumene 87.77
    2-octanol 95.44
    2-hexanone 184.04
    octyl acetate 118.4
    limonene 169.83
    1,2-dimethoxyethane 324.37
    ethyl orthosilicate 93.34
    tributyl phosphate 89.51
    diacetone alcohol 166.21
    N,N-dimethylaniline 133.96
    acrylonitrile 262.73
    aniline 214.21
    1,3-propanediol 193.04
    bromobenzene 299.71
    dibromomethane 521.66
    1,1,2,2-tetrachloroethane 601.31
    2-methyl-cyclohexyl acetate 176.38
    tetrabutyl urea 130.73
    diisobutyl methanol 110.09
    2-phenylethanol 228.42
    styrene 155.58
    dioctyl adipate 140.77
    dimethyl sulfate 97.66
    ethyl butyrate 173.39
    methyl lactate 98.61
    butyl lactate 143.83
    diethyl carbonate 127.38
    propanediol butyl ether 190.85
    triethyl orthoformate 132.45
    p-tert-butyltoluene 110.74
    methyl 4-tert-butylbenzoate 176.21
    morpholine 478.76
    tert-butylamine 164.97
    n-dodecanol 71.48
    dimethoxymethane 217.62
    ethylene carbonate 222.66
    cyrene 182.15
    2-ethoxyethyl acetate 174.19
    2-ethylhexyl acetate 197.56
    1,2,4-trichlorobenzene 302.9
    4-methylpyridine 423.72
    dibutyl ether 141.44
    2,6-dimethyl-4-heptanol 110.09
    DEF 207.85
    dimethyl isosorbide 297.18
    tetrachloroethylene 419.95
    eugenol 187.28
    triacetin 163.21
    span 80 194.9
    1,4-butanediol 102.32
    1,1-dichloroethane 398.21
    2-methyl-1-pentanol 155.24
    methyl formate 168.16
    2-methyl-1-butanol 174.36
    n-decane 32.48
    butyronitrile 282.25
    3,7-dimethyl-1-octanol 133.15
    1-chlorooctane 111.89
    1-chlorotetradecane 48.84
    n-nonane 33.72
    undecane 24.44
    tert-butylcyclohexane 40.06
    cyclooctane 39.62
    cyclopentanol 283.15
    tetrahydropyran 490.39
    tert-amyl methyl ether 119.83
    2,5,8-trioxanonane 279.02
    1-hexene 129.73
    2-isopropoxyethanol 140.92
    2,2,2-trifluoroethanol 72.55
    methyl butyrate 170.01

    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