2-[(Methylsulfanyl)methyl]but-2-enal

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  • Identifiers

    CAS number
    40878-72-6

    Molecular formula
    C6H10OS

    SMILES
    CC=C(CSC)C=O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Onion 67.13%
    Sulfurous 63.37%
    Garlic 52.93%
    Pungent 49.08%
    Meaty 48.56%
    Vegetable 47.04%
    Alliaceous 43.13%
    Potato 42.61%
    Spicy 42.5%
    Cabbage 41.73%

     

    Flavor
    Onion 52.06%
    Roasted 44.54%
    Cooked 40.01%
    Garlic 38.11%
    Sulfurous 37.0%
    Cabbage 34.54%
    Burnt 33.08%
    Nutty 30.62%
    Mustard 29.41%
    Vegetable 28.3%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    6.26 (neutral)

    Molecular weight
    130.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    210°C

    Flash point

    • 67.68 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in fats

  • Synonyms

    • 2-[(METHYLSULFANYL)METHYL]BUT-2-ENAL
    • 2-(methylsulfanylmethyl)but-2-enal
    • 40878-72-6
    • SCHEMBL3065069
    • 2-methylmercaptomethylbut-2-enal
    • DTXSID00866022
    • IBSLHWQWKUNIJE-UHFFFAOYSA-N
    • NS00057780

  • Applications

    2-[(Methylsulfanyl)methyl]but-2-enal (CAS 40878-72-6) is typically used as a reactive intermediate and odor-active component in fragrance chemistry. In perfumery, it provides sulfur-containing notes and serves as a building block for more complex aroma molecules; in flavor applications it may be evaluated as a flavor precursor or aroma contributor. In cosmetics and personal care, it is used as a fragrance ingredient under formulation controls. In household products, cleaners and air fresheners may employ it as an odorant to impart characterizing scents. In industrial manufacturing, it serves as an intermediate for synthesizing sulfur-containing aroma compounds and related specialty chemicals, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 557.06
    methanol 674.26
    isopropanol 423.29
    water 4.02
    ethyl acetate 448.52
    n-propanol 428.3
    acetone 847.91
    n-butanol 365.93
    acetonitrile 611.0
    DMF 878.35
    toluene 314.3
    isobutanol 311.92
    1,4-dioxane 920.71
    methyl acetate 529.73
    THF 1046.02
    2-butanone 601.92
    n-pentanol 265.78
    sec-butanol 330.41
    n-hexane 64.26
    ethylene glycol 208.28
    NMP 965.73
    cyclohexane 120.97
    DMSO 1025.39
    n-butyl acetate 433.27
    n-octanol 215.38
    chloroform 1606.28
    n-propyl acetate 339.8
    acetic acid 597.25
    dichloromethane 1312.73
    cyclohexanone 1027.65
    propylene glycol 192.94
    isopropyl acetate 256.85
    DMAc 476.97
    2-ethoxyethanol 380.49
    isopentanol 282.36
    n-heptane 60.79
    ethyl formate 380.94
    1,2-dichloroethane 865.82
    n-hexanol 358.79
    2-methoxyethanol 588.25
    isobutyl acetate 219.77
    tetrachloromethane 351.5
    n-pentyl acetate 289.91
    transcutol 1185.86
    n-heptanol 199.25
    ethylbenzene 173.99
    MIBK 285.44
    2-propoxyethanol 506.67
    tert-butanol 436.88
    MTBE 324.19
    2-butoxyethanol 329.82
    propionic acid 491.33
    o-xylene 214.83
    formic acid 228.88
    diethyl ether 349.28
    m-xylene 238.51
    p-xylene 228.74
    chlorobenzene 550.09
    dimethyl carbonate 156.01
    n-octane 32.07
    formamide 290.69
    cyclopentanone 1155.33
    2-pentanone 464.78
    anisole 331.57
    cyclopentyl methyl ether 490.86
    gamma-butyrolactone 1166.17
    1-methoxy-2-propanol 431.94
    pyridine 870.99
    3-pentanone 346.32
    furfural 966.75
    n-dodecane 26.23
    diethylene glycol 428.77
    diisopropyl ether 118.13
    tert-amyl alcohol 320.89
    acetylacetone 507.56
    n-hexadecane 30.25
    acetophenone 340.24
    methyl propionate 343.31
    isopentyl acetate 342.4
    trichloroethylene 1696.91
    n-nonanol 176.39
    cyclohexanol 443.95
    benzyl alcohol 301.34
    2-ethylhexanol 218.27
    isooctanol 167.27
    dipropyl ether 245.13
    1,2-dichlorobenzene 487.58
    ethyl lactate 178.73
    propylene carbonate 585.28
    n-methylformamide 520.88
    2-pentanol 243.43
    n-pentane 57.63
    1-propoxy-2-propanol 375.65
    1-methoxy-2-propyl acetate 336.3
    2-(2-methoxypropoxy) propanol 267.43
    mesitylene 165.89
    ε-caprolactone 748.76
    p-cymene 136.13
    epichlorohydrin 1022.89
    1,1,1-trichloroethane 950.1
    2-aminoethanol 295.58
    morpholine-4-carbaldehyde 840.15
    sulfolane 1314.24
    2,2,4-trimethylpentane 34.14
    2-methyltetrahydrofuran 774.96
    n-hexyl acetate 381.91
    isooctane 32.39
    2-(2-butoxyethoxy)ethanol 388.38
    sec-butyl acetate 202.03
    tert-butyl acetate 285.47
    decalin 64.05
    glycerin 280.54
    diglyme 714.71
    acrylic acid 475.77
    isopropyl myristate 142.63
    n-butyric acid 542.04
    acetyl acetate 267.15
    di(2-ethylhexyl) phthalate 134.62
    ethyl propionate 246.74
    nitromethane 1007.76
    1,2-diethoxyethane 387.06
    benzonitrile 525.38
    trioctyl phosphate 109.36
    1-bromopropane 473.1
    gamma-valerolactone 1099.43
    n-decanol 129.07
    triethyl phosphate 129.87
    4-methyl-2-pentanol 150.0
    propionitrile 468.05
    vinylene carbonate 574.66
    1,1,2-trichlorotrifluoroethane 736.26
    DMS 267.68
    cumene 130.49
    2-octanol 157.79
    2-hexanone 370.16
    octyl acetate 178.53
    limonene 198.86
    1,2-dimethoxyethane 595.42
    ethyl orthosilicate 130.25
    tributyl phosphate 126.8
    diacetone alcohol 363.26
    N,N-dimethylaniline 226.98
    acrylonitrile 646.66
    aniline 374.7
    1,3-propanediol 369.93
    bromobenzene 582.19
    dibromomethane 939.87
    1,1,2,2-tetrachloroethane 1216.85
    2-methyl-cyclohexyl acetate 233.46
    tetrabutyl urea 174.08
    diisobutyl methanol 140.26
    2-phenylethanol 313.53
    styrene 235.07
    dioctyl adipate 193.37
    dimethyl sulfate 282.1
    ethyl butyrate 273.52
    methyl lactate 213.14
    butyl lactate 233.92
    diethyl carbonate 177.52
    propanediol butyl ether 342.94
    triethyl orthoformate 180.26
    p-tert-butyltoluene 132.62
    methyl 4-tert-butylbenzoate 288.0
    morpholine 904.69
    tert-butylamine 270.38
    n-dodecanol 101.91
    dimethoxymethane 409.67
    ethylene carbonate 435.3
    cyrene 281.11
    2-ethoxyethyl acetate 342.88
    2-ethylhexyl acetate 267.2
    1,2,4-trichlorobenzene 532.32
    4-methylpyridine 731.81
    dibutyl ether 218.69
    2,6-dimethyl-4-heptanol 140.26
    DEF 469.42
    dimethyl isosorbide 451.59
    tetrachloroethylene 928.9
    eugenol 314.48
    triacetin 307.03
    span 80 276.24
    1,4-butanediol 188.56
    1,1-dichloroethane 936.91
    2-methyl-1-pentanol 217.26
    methyl formate 441.05
    2-methyl-1-butanol 268.08
    n-decane 42.64
    butyronitrile 482.29
    3,7-dimethyl-1-octanol 183.03
    1-chlorooctane 170.62
    1-chlorotetradecane 68.62
    n-nonane 44.5
    undecane 32.5
    tert-butylcyclohexane 61.54
    cyclooctane 42.68
    cyclopentanol 496.89
    tetrahydropyran 828.51
    tert-amyl methyl ether 231.87
    2,5,8-trioxanonane 451.6
    1-hexene 199.97
    2-isopropoxyethanol 288.64
    2,2,2-trifluoroethanol 236.55
    methyl butyrate 368.06

    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