2-Propenal, 2-methyl-3-(4-(1-methylethyl)phenyl)-

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  • Identifiers

    CAS number
    831-97-0

    Molecular formula
    C13H16O

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 69.74%
    Herbal 58.94%
    Spicy 58.49%
    Floral 51.65%
    Aldehydic 43.27%
    Fresh 41.83%
    Sweet 38.6%
    Woody 37.49%
    Cortex 35.2%
    Leafy 31.4%

     

    Flavor
    Herbal 55.09%
    Green 45.87%
    Spicy 45.23%
    Woody 39.15%
    Floral 34.93%
    Spice 32.58%
    Fresh 30.77%
    Herb 26.84%
    Cumin 25.63%
    Citrus 25.45%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    8.2 (weak base)

    Molecular weight
    188.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    293°C

    Flash point

    • 125.16 ˚C est.

  • Synonyms

    • 4-Isopropyl-alpha-methylcinnamaldehyde
    • 831-97-0
    • 2-Propenal, 2-methyl-3-[4-(1-methylethyl)phenyl]-
    • EINECS 212-613-2
    • (E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enal
    • 2-Propenal, 2-methyl-3-(4-(1-methylethyl)phenyl)-
    • 3-(4-Isopropylphenyl)-2-methylacrylaldehyde
    • DTXSID2061197
    • DTXCID4048351
    • YCAMGBSPHGCQDC-DHZHZOJOSA-N
    • 3-(4-isopropylphenyl)-2-methylprop-2-enal
    • NS00012749

  • Applications

    2-Propenal, 2-methyl-3-(4-(1-methylethyl)phenyl)- (CAS 831-97-0) is primarily regarded as a fragrance ingredient and chemical intermediate. In perfumery/fragrance, it provides a distinctive odor and may serve as a basis for aroma derivatives or as a scent fixative. In cosmetics and personal care, it is often used as a fragrance component or intermediary for fragrance formulations. In household products and cleaning formulations, it can contribute to the overall fragrance to enhance consumer perception. In industrial manufacturing and polymers/plastics, it functions as a synthetic intermediate for aromatic compounds and may participate in the production of resins, coatings, or inks, contributing fragrance-related functionality where permitted.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 802.6
    methanol 619.25
    isopropanol 486.63
    water 0.19
    ethyl acetate 1671.59
    n-propanol 602.9
    acetone 1208.01
    n-butanol 531.88
    acetonitrile 895.88
    DMF 1222.42
    toluene 481.57
    isobutanol 350.23
    1,4-dioxane 1495.82
    methyl acetate 1181.48
    THF 1242.17
    2-butanone 1178.51
    n-pentanol 357.32
    sec-butanol 360.99
    n-hexane 84.33
    ethylene glycol 74.41
    NMP 504.56
    cyclohexane 57.0
    DMSO 501.67
    n-butyl acetate 800.5
    n-octanol 103.67
    chloroform 1701.7
    n-propyl acetate 645.25
    acetic acid 336.99
    dichloromethane 1740.54
    cyclohexanone 957.7
    propylene glycol 144.39
    isopropyl acetate 796.41
    DMAc 874.39
    2-ethoxyethanol 611.89
    isopentanol 449.39
    n-heptane 31.86
    ethyl formate 459.0
    1,2-dichloroethane 1479.87
    n-hexanol 444.51
    2-methoxyethanol 938.76
    isobutyl acetate 388.95
    tetrachloromethane 155.54
    n-pentyl acetate 256.02
    transcutol 2205.11
    n-heptanol 127.61
    ethylbenzene 230.72
    MIBK 522.16
    2-propoxyethanol 770.38
    tert-butanol 638.09
    MTBE 971.31
    2-butoxyethanol 282.42
    propionic acid 330.33
    o-xylene 198.67
    formic acid 79.01
    diethyl ether 1530.9
    m-xylene 287.98
    p-xylene 233.31
    chlorobenzene 504.01
    dimethyl carbonate 305.55
    n-octane 16.11
    formamide 225.79
    cyclopentanone 964.84
    2-pentanone 1077.48
    anisole 543.29
    cyclopentyl methyl ether 672.27
    gamma-butyrolactone 841.38
    1-methoxy-2-propanol 745.88
    pyridine 955.17
    3-pentanone 788.3
    furfural 656.53
    n-dodecane 11.26
    diethylene glycol 395.66
    diisopropyl ether 285.98
    tert-amyl alcohol 431.02
    acetylacetone 863.72
    n-hexadecane 13.4
    acetophenone 370.39
    methyl propionate 1034.58
    isopentyl acetate 658.93
    trichloroethylene 2163.91
    n-nonanol 102.02
    cyclohexanol 313.53
    benzyl alcohol 331.65
    2-ethylhexanol 230.14
    isooctanol 113.01
    dipropyl ether 406.19
    1,2-dichlorobenzene 395.9
    ethyl lactate 180.29
    propylene carbonate 457.47
    n-methylformamide 526.16
    2-pentanol 370.36
    n-pentane 51.65
    1-propoxy-2-propanol 532.97
    1-methoxy-2-propyl acetate 717.24
    2-(2-methoxypropoxy) propanol 307.87
    mesitylene 146.09
    ε-caprolactone 758.9
    p-cymene 100.88
    epichlorohydrin 1597.83
    1,1,1-trichloroethane 1007.64
    2-aminoethanol 229.36
    morpholine-4-carbaldehyde 855.07
    sulfolane 647.19
    2,2,4-trimethylpentane 28.71
    2-methyltetrahydrofuran 932.92
    n-hexyl acetate 330.52
    isooctane 31.23
    2-(2-butoxyethoxy)ethanol 433.97
    sec-butyl acetate 448.46
    tert-butyl acetate 683.65
    decalin 45.53
    glycerin 164.59
    diglyme 932.69
    acrylic acid 229.59
    isopropyl myristate 132.37
    n-butyric acid 627.61
    acetyl acetate 528.96
    di(2-ethylhexyl) phthalate 104.54
    ethyl propionate 579.61
    nitromethane 827.66
    1,2-diethoxyethane 957.82
    benzonitrile 376.28
    trioctyl phosphate 70.57
    1-bromopropane 816.14
    gamma-valerolactone 1188.78
    n-decanol 78.74
    triethyl phosphate 147.99
    4-methyl-2-pentanol 216.29
    propionitrile 655.76
    vinylene carbonate 415.92
    1,1,2-trichlorotrifluoroethane 597.13
    DMS 355.53
    cumene 138.12
    2-octanol 84.54
    2-hexanone 593.79
    octyl acetate 152.86
    limonene 145.4
    1,2-dimethoxyethane 1016.34
    ethyl orthosilicate 161.71
    tributyl phosphate 107.34
    diacetone alcohol 575.07
    N,N-dimethylaniline 273.78
    acrylonitrile 693.54
    aniline 444.6
    1,3-propanediol 373.0
    bromobenzene 533.9
    dibromomethane 1122.85
    1,1,2,2-tetrachloroethane 1488.15
    2-methyl-cyclohexyl acetate 262.42
    tetrabutyl urea 123.76
    diisobutyl methanol 132.57
    2-phenylethanol 324.23
    styrene 311.82
    dioctyl adipate 179.88
    dimethyl sulfate 294.62
    ethyl butyrate 464.83
    methyl lactate 223.33
    butyl lactate 179.34
    diethyl carbonate 272.28
    propanediol butyl ether 214.25
    triethyl orthoformate 261.6
    p-tert-butyltoluene 104.85
    methyl 4-tert-butylbenzoate 228.93
    morpholine 1689.03
    tert-butylamine 392.25
    n-dodecanol 61.28
    dimethoxymethane 1034.12
    ethylene carbonate 365.05
    cyrene 232.61
    2-ethoxyethyl acetate 494.81
    2-ethylhexyl acetate 487.03
    1,2,4-trichlorobenzene 434.57
    4-methylpyridine 985.81
    dibutyl ether 273.69
    2,6-dimethyl-4-heptanol 132.57
    DEF 1046.01
    dimethyl isosorbide 505.2
    tetrachloroethylene 787.58
    eugenol 238.38
    triacetin 283.43
    span 80 206.12
    1,4-butanediol 139.56
    1,1-dichloroethane 1367.47
    2-methyl-1-pentanol 331.96
    methyl formate 340.07
    2-methyl-1-butanol 371.6
    n-decane 19.8
    butyronitrile 669.03
    3,7-dimethyl-1-octanol 148.84
    1-chlorooctane 110.72
    1-chlorotetradecane 41.69
    n-nonane 19.39
    undecane 14.36
    tert-butylcyclohexane 50.56
    cyclooctane 21.91
    cyclopentanol 235.8
    tetrahydropyran 1299.54
    tert-amyl methyl ether 532.98
    2,5,8-trioxanonane 534.05
    1-hexene 396.31
    2-isopropoxyethanol 422.45
    2,2,2-trifluoroethanol 104.07
    methyl butyrate 686.07

    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