2-(Methylthiomethyl)-3-phenyl-2-propenal

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  • Identifiers

    CAS number
    65887-08-3

    Molecular formula
    C11H12OS

    SMILES
    CSC/C(=C\C1=CC=CC=C1)/C=O

  • Odor profile

    Fragrance
    Green 59.37%
    Spicy 58.29%
    Vegetable 51.35%
    Herbal 42.49%
    Onion 41.83%
    Sweet 37.3%
    Sulfurous 36.69%
    Radish 35.03%
    Pungent 31.96%
    Meaty 30.92%

     

    Flavor
    Roasted 23.56%
    Matches 21.39%
    Oily 21.3%
    Nitrile 20.5%
    Gooseberry 19.92%
    Turnup 19.83%
    Taco 19.75%
    Butyric 19.7%
    Valerian 19.69%
    Roasted peanuts 19.62%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    6.64 (neutral)

    Molecular weight
    192.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    317°C

    Flash point

    • 148.79 ˚C est.

    Solubility expt.

    • insoluble in water; miscible in fats

  • Synonyms

    • KRO00NB0OL
    • 2-(Methylthiomethyl)-3-phenyl-2-propenal, (2Z)-
    • UNII-KRO00NB0OL
    • (2Z)-2-(methylthiomethyl)-3-phenyl-2-propenal
    • 2-(Methylthiomethyl)-3-phenylpropenal
    • alpha-Benzylidenemethional
    • UNII-XF4D8W6PRJ
    • XF4D8W6PRJ
    • 65887-08-3
    • 2-((Methylthio)methyl)-3-phenyl-2-propenal
    • 2-Propenal, 2-((methylthio)methyl)-3-phenyl-
    • 1374790-21-2
    • 2-Propenal, 2-[(methylthio)methyl]-3-phenyl-
    • 2-[(methylthio)methyl]-3-phenyl-2-propenal
    • (2E)-2-((methylsulfanyl)methyl)-3-phenylprop-2-enal
    • (2E)-2-[(methylsulfanyl)methyl]-3-phenylprop-2-enal
    • alpha-benzylidene methional
    • SCHEMBL3060191
    • .ALPHA.-BENZYLIDENEMETHIONAL
    • FEMA NO. 3717, Z-
    • .ALPHA.-BENZYLIDENE METHIONAL
    • AKOS015897606
    • (Z)-2-((Methylthio)methyl)-3-phenylacrylaldehyde
    • (Z)-2-(methylsulfanylmethyl)-3-phenylprop-2-enal
    • 2-(METHYLTHIOMETHYL)-3-PHENYLPROPENAL [FHFI]
    • Q27282394
    • 2-(METHYLSULFANYLMETHYL)-3-PHENYL-2-PROPENAL, (2Z)-
    • 2-(METHYLSULFANYLMETHYL)-3-PHENYLPROP-2-ENAL, (Z)-

  • Applications

    2-(Methylthiomethyl)-3-phenyl-2-propenal (CAS 65887-08-3) is primarily viewed as an odorant/fragrance ingredient and a synthetic intermediate in aroma chemistry. In practice, it may be used as an odorant in perfumery and personal care products, and it is evaluated for inclusion in household cleaners to impart or modify fragrance. It can serve as a precursor or intermediate for the synthesis of additional aroma compounds in the fragrance industry. Additionally, it may be used as a fragrance additive in coatings, inks, and other polymer or plastic materials to introduce scent features, subject to formulation limits and regulatory constraints. Actual usage depends on regional regulations and formulation considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 637.22
    methanol 626.27
    isopropanol 324.01
    water 0.26
    ethyl acetate 877.8
    n-propanol 401.66
    acetone 1441.63
    n-butanol 337.97
    acetonitrile 763.76
    DMF 1953.21
    toluene 652.17
    isobutanol 254.6
    1,4-dioxane 1184.34
    methyl acetate 802.27
    THF 1125.44
    2-butanone 872.94
    n-pentanol 243.36
    sec-butanol 226.69
    n-hexane 20.31
    ethylene glycol 143.6
    NMP 940.22
    cyclohexane 71.72
    DMSO 1542.05
    n-butyl acetate 510.22
    n-octanol 102.83
    chloroform 2015.79
    n-propyl acetate 464.52
    acetic acid 543.3
    dichloromethane 2113.46
    cyclohexanone 1278.08
    propylene glycol 153.45
    isopropyl acetate 369.88
    DMAc 960.39
    2-ethoxyethanol 426.47
    isopentanol 248.15
    n-heptane 24.48
    ethyl formate 500.46
    1,2-dichloroethane 1763.74
    n-hexanol 253.36
    2-methoxyethanol 786.7
    isobutyl acetate 254.8
    tetrachloromethane 148.48
    n-pentyl acetate 220.48
    transcutol 2123.87
    n-heptanol 105.1
    ethylbenzene 198.18
    MIBK 331.3
    2-propoxyethanol 457.18
    tert-butanol 263.43
    MTBE 265.29
    2-butoxyethanol 244.75
    propionic acid 407.58
    o-xylene 220.19
    formic acid 181.33
    diethyl ether 502.56
    m-xylene 276.05
    p-xylene 198.17
    chlorobenzene 767.9
    dimethyl carbonate 326.9
    n-octane 10.14
    formamide 444.31
    cyclopentanone 1344.89
    2-pentanone 724.43
    anisole 448.82
    cyclopentyl methyl ether 530.99
    gamma-butyrolactone 1238.32
    1-methoxy-2-propanol 477.9
    pyridine 1509.02
    3-pentanone 483.64
    furfural 1180.54
    n-dodecane 9.08
    diethylene glycol 359.75
    diisopropyl ether 101.74
    tert-amyl alcohol 178.01
    acetylacetone 757.96
    n-hexadecane 10.96
    acetophenone 431.63
    methyl propionate 659.28
    isopentyl acetate 366.73
    trichloroethylene 3076.38
    n-nonanol 90.79
    cyclohexanol 338.77
    benzyl alcohol 353.39
    2-ethylhexanol 144.4
    isooctanol 86.22
    dipropyl ether 219.78
    1,2-dichlorobenzene 584.54
    ethyl lactate 172.08
    propylene carbonate 626.14
    n-methylformamide 836.0
    2-pentanol 192.04
    n-pentane 22.47
    1-propoxy-2-propanol 338.08
    1-methoxy-2-propyl acetate 425.53
    2-(2-methoxypropoxy) propanol 223.39
    mesitylene 135.11
    ε-caprolactone 835.08
    p-cymene 94.27
    epichlorohydrin 1712.98
    1,1,1-trichloroethane 941.75
    2-aminoethanol 244.52
    morpholine-4-carbaldehyde 1003.92
    sulfolane 1116.42
    2,2,4-trimethylpentane 11.77
    2-methyltetrahydrofuran 735.09
    n-hexyl acetate 269.95
    isooctane 12.56
    2-(2-butoxyethoxy)ethanol 379.64
    sec-butyl acetate 258.13
    tert-butyl acetate 313.33
    decalin 30.87
    glycerin 220.26
    diglyme 860.73
    acrylic acid 409.26
    isopropyl myristate 99.22
    n-butyric acid 555.92
    acetyl acetate 424.86
    di(2-ethylhexyl) phthalate 97.24
    ethyl propionate 345.36
    nitromethane 1305.55
    1,2-diethoxyethane 555.27
    benzonitrile 576.92
    trioctyl phosphate 66.57
    1-bromopropane 597.02
    gamma-valerolactone 1425.6
    n-decanol 66.48
    triethyl phosphate 117.74
    4-methyl-2-pentanol 101.93
    propionitrile 496.18
    vinylene carbonate 675.96
    1,1,2-trichlorotrifluoroethane 894.7
    DMS 307.77
    cumene 100.7
    2-octanol 65.9
    2-hexanone 411.23
    octyl acetate 122.44
    limonene 133.26
    1,2-dimethoxyethane 749.04
    ethyl orthosilicate 116.28
    tributyl phosphate 87.53
    diacetone alcohol 333.84
    N,N-dimethylaniline 217.38
    acrylonitrile 806.82
    aniline 593.4
    1,3-propanediol 353.98
    bromobenzene 813.19
    dibromomethane 1257.8
    1,1,2,2-tetrachloroethane 2023.67
    2-methyl-cyclohexyl acetate 202.2
    tetrabutyl urea 127.69
    diisobutyl methanol 90.29
    2-phenylethanol 277.55
    styrene 321.55
    dioctyl adipate 160.58
    dimethyl sulfate 396.78
    ethyl butyrate 327.43
    methyl lactate 241.48
    butyl lactate 182.86
    diethyl carbonate 209.97
    propanediol butyl ether 237.0
    triethyl orthoformate 195.08
    p-tert-butyltoluene 85.13
    methyl 4-tert-butylbenzoate 213.36
    morpholine 1247.4
    tert-butylamine 151.31
    n-dodecanol 51.58
    dimethoxymethane 848.23
    ethylene carbonate 534.87
    cyrene 236.75
    2-ethoxyethyl acetate 381.46
    2-ethylhexyl acetate 284.4
    1,2,4-trichlorobenzene 659.16
    4-methylpyridine 1288.49
    dibutyl ether 177.76
    2,6-dimethyl-4-heptanol 90.29
    DEF 780.0
    dimethyl isosorbide 401.31
    tetrachloroethylene 1237.95
    eugenol 234.21
    triacetin 274.96
    span 80 188.74
    1,4-butanediol 135.7
    1,1-dichloroethane 1219.15
    2-methyl-1-pentanol 188.19
    methyl formate 685.38
    2-methyl-1-butanol 220.76
    n-decane 15.04
    butyronitrile 511.32
    3,7-dimethyl-1-octanol 108.48
    1-chlorooctane 90.65
    1-chlorotetradecane 33.51
    n-nonane 14.18
    undecane 11.33
    tert-butylcyclohexane 23.59
    cyclooctane 21.52
    cyclopentanol 304.82
    tetrahydropyran 1084.05
    tert-amyl methyl ether 188.37
    2,5,8-trioxanonane 466.77
    1-hexene 120.71
    2-isopropoxyethanol 275.75
    2,2,2-trifluoroethanol 167.44
    methyl butyrate 489.62

    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