3-Phenyl-2-methylacrolein

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  • Identifiers

    CAS number
    66051-14-7

    Molecular formula
    C10H10O

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 79.94%
    Spicy 77.75%
    Cinnamon 72.61%
    Balsamic 59.8%
    Floral 57.02%
    Warm 50.12%
    Cherry 45.48%
    Powdery 44.6%
    Almond 42.69%
    Herbal 41.48%

     

    Flavor
    Sweet 33.75%
    Cinnamon 31.95%
    Spice 30.17%
    Spicy 28.92%
    Balsam 28.3%
    Herbal 27.52%
    Cherry 26.94%
    Floral 24.36%
    Woody 21.99%
    Green 21.98%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    6.98 (neutral)

    Molecular weight
    146.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 302 °F at 100 mmHg (NTP, 1992)

    Flash point

    • 100.69 ˚C est.
    • 175 °F (NTP, 1992)

    Solubility expt.

    • less than 1 mg/mL at 70 °F (NTP, 1992)
    • insoluble in water; soluble in oils
    • miscible (in ethanol)

  • Synonyms

    • alpha-Methyl cinnamaldehyde
    • 66051-14-7
    • (Z)-2-methyl-3-phenylprop-2-enal
    • 3-Phenyl-2-methylacrolein
    • 2-Methyl-3-phenyl-2-propenal
    • ALPHA-METHYLCINNAMALDEHYDE
    • (Z)-2-methyl-3-phenylacrylaldehyde
    • Methyl cinnamic aldehyde
    • 2-Propenal, 2-methyl-3-phenyl-, (2Z)-
    • 101-39-3
    • 16G5N27XPA
    • CHEBI:89992
    • 2-Propenal, 2-methyl-3-phenyl-, (Z)-
    • WLN: VHYU1R
    • .alpha.-Methylcinnimal
    • Z-alpha-Methylcinnamaldehyde
    • .alpha.-Methylcinnamic aldehyde
    • (2Z)-2-methyl-3-phenylprop-2-enal
    • starbld0031159
    • a-Methylcinnamaldehyde, 8CI
    • UNII-16G5N27XPA
    • cis-alpha-Methylcinnamaldehyde
    • alpha-methyl cinnamic aldehyde
    • MLS002454385
    • SCHEMBL891311
    • (Z)-alpha-methylcinnamaldehyde
    • CHEMBL1594090
    • FEMA 2697
    • alpha-Methylcinnamaldehyde, (Z)-
    • VLUMOWNVWOXZAU-CLFYSBASSA-N
    • DTXSID301018368
    • HMS3039F05
    • NSC22283
    • NSC49286
    • Z-.ALPHA.-METHYLCINNAMALDEHYDE
    • (2Z)-2-Methyl-3-phenyl-2-propenal
    • AKOS017278308
    • CIS-.ALPHA.-METHYLCINNAMALDEHYDE
    • NCGC00091690-01
    • SMR001372002
    • .ALPHA.-METHYLCINNAMALDEHYDE, (Z)-
    • NS00005057
    • G87564
    • Q27162210

  • Applications

    3-Phenyl-2-methylacrolein, CAS 66051-14-7, is primarily used as an intermediate in organic synthesis for aromatic derivatives and fragrance materials used in the personal care industry; it is commonly regarded as a fragrance component in perfumes, cosmetics, and household products, where it contributes to scent characteristics and provides reactive handles for formulation. It also may be evaluated as a precursor for the synthesis of more complex enal compounds and polymers, and can serve as a reactive building block in coatings/inks and adhesives formulations. In an industrial context, this enal may be used as an intermediate to produce aroma-related chemicals and other specialty products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1198.76
    methanol 894.07
    isopropanol 913.23
    water 1.37
    ethyl acetate 2384.48
    n-propanol 891.91
    acetone 3331.59
    n-butanol 797.13
    acetonitrile 3020.25
    DMF 2676.5
    toluene 1042.94
    isobutanol 639.77
    1,4-dioxane 1835.43
    methyl acetate 2334.68
    THF 2055.78
    2-butanone 2527.29
    n-pentanol 515.77
    sec-butanol 772.09
    n-hexane 110.58
    ethylene glycol 211.62
    NMP 1568.84
    cyclohexane 130.11
    DMSO 2419.45
    n-butyl acetate 1506.39
    n-octanol 346.08
    chloroform 3527.09
    n-propyl acetate 1190.4
    acetic acid 890.02
    dichloromethane 4784.71
    cyclohexanone 2118.24
    propylene glycol 280.45
    isopropyl acetate 872.37
    DMAc 1366.52
    2-ethoxyethanol 728.8
    isopentanol 654.7
    n-heptane 118.97
    ethyl formate 1503.34
    1,2-dichloroethane 2984.65
    n-hexanol 662.84
    2-methoxyethanol 1215.15
    isobutyl acetate 548.27
    tetrachloromethane 449.53
    n-pentyl acetate 522.07
    transcutol 3119.76
    n-heptanol 272.3
    ethylbenzene 511.26
    MIBK 736.85
    2-propoxyethanol 881.69
    tert-butanol 840.88
    MTBE 870.74
    2-butoxyethanol 472.32
    propionic acid 1053.17
    o-xylene 494.8
    formic acid 250.88
    diethyl ether 1379.12
    m-xylene 569.19
    p-xylene 537.32
    chlorobenzene 1115.24
    dimethyl carbonate 686.61
    n-octane 43.54
    formamide 749.73
    cyclopentanone 2524.44
    2-pentanone 1910.69
    anisole 969.16
    cyclopentyl methyl ether 1079.23
    gamma-butyrolactone 2693.2
    1-methoxy-2-propanol 920.33
    pyridine 2085.98
    3-pentanone 1399.93
    furfural 1931.39
    n-dodecane 31.59
    diethylene glycol 512.18
    diisopropyl ether 298.65
    tert-amyl alcohol 681.42
    acetylacetone 1520.23
    n-hexadecane 36.89
    acetophenone 851.05
    methyl propionate 1723.49
    isopentyl acetate 970.29
    trichloroethylene 5139.3
    n-nonanol 269.58
    cyclohexanol 607.78
    benzyl alcohol 553.27
    2-ethylhexanol 435.55
    isooctanol 220.17
    dipropyl ether 747.04
    1,2-dichlorobenzene 909.47
    ethyl lactate 336.77
    propylene carbonate 1406.05
    n-methylformamide 1648.05
    2-pentanol 613.91
    n-pentane 103.32
    1-propoxy-2-propanol 714.36
    1-methoxy-2-propyl acetate 812.15
    2-(2-methoxypropoxy) propanol 463.34
    mesitylene 284.18
    ε-caprolactone 1628.4
    p-cymene 252.22
    epichlorohydrin 3038.63
    1,1,1-trichloroethane 2274.16
    2-aminoethanol 406.0
    morpholine-4-carbaldehyde 1484.4
    sulfolane 2304.79
    2,2,4-trimethylpentane 51.39
    2-methyltetrahydrofuran 1727.24
    n-hexyl acetate 777.09
    isooctane 45.61
    2-(2-butoxyethoxy)ethanol 664.58
    sec-butyl acetate 645.21
    tert-butyl acetate 697.72
    decalin 89.92
    glycerin 313.91
    diglyme 1458.84
    acrylic acid 859.67
    isopropyl myristate 256.37
    n-butyric acid 1283.11
    acetyl acetate 873.86
    di(2-ethylhexyl) phthalate 198.49
    ethyl propionate 976.24
    nitromethane 2907.21
    1,2-diethoxyethane 1091.79
    benzonitrile 1072.36
    trioctyl phosphate 152.99
    1-bromopropane 1474.4
    gamma-valerolactone 2211.44
    n-decanol 195.46
    triethyl phosphate 254.29
    4-methyl-2-pentanol 283.51
    propionitrile 1669.26
    vinylene carbonate 1230.87
    1,1,2-trichlorotrifluoroethane 1247.64
    DMS 692.58
    cumene 276.91
    2-octanol 194.91
    2-hexanone 1145.98
    octyl acetate 329.27
    limonene 367.41
    1,2-dimethoxyethane 1467.46
    ethyl orthosilicate 238.62
    tributyl phosphate 217.4
    diacetone alcohol 728.87
    N,N-dimethylaniline 498.74
    acrylonitrile 2012.46
    aniline 888.64
    1,3-propanediol 606.25
    bromobenzene 1256.73
    dibromomethane 2904.77
    1,1,2,2-tetrachloroethane 2948.46
    2-methyl-cyclohexyl acetate 444.53
    tetrabutyl urea 293.37
    diisobutyl methanol 236.89
    2-phenylethanol 507.13
    styrene 674.55
    dioctyl adipate 363.58
    dimethyl sulfate 840.74
    ethyl butyrate 972.53
    methyl lactate 432.32
    butyl lactate 356.11
    diethyl carbonate 549.58
    propanediol butyl ether 484.98
    triethyl orthoformate 430.78
    p-tert-butyltoluene 221.12
    methyl 4-tert-butylbenzoate 443.8
    morpholine 1927.26
    tert-butylamine 531.0
    n-dodecanol 145.51
    dimethoxymethane 1439.35
    ethylene carbonate 1001.8
    cyrene 389.89
    2-ethoxyethyl acetate 740.99
    2-ethylhexyl acetate 731.07
    1,2,4-trichlorobenzene 967.42
    4-methylpyridine 2000.82
    dibutyl ether 558.36
    2,6-dimethyl-4-heptanol 236.89
    DEF 1646.99
    dimethyl isosorbide 792.88
    tetrachloroethylene 1798.59
    eugenol 435.0
    triacetin 644.67
    span 80 358.85
    1,4-butanediol 232.83
    1,1-dichloroethane 2962.46
    2-methyl-1-pentanol 442.3
    methyl formate 1428.72
    2-methyl-1-butanol 620.62
    n-decane 57.89
    butyronitrile 1547.36
    3,7-dimethyl-1-octanol 318.07
    1-chlorooctane 297.57
    1-chlorotetradecane 98.73
    n-nonane 61.44
    undecane 41.65
    tert-butylcyclohexane 84.6
    cyclooctane 54.68
    cyclopentanol 668.81
    tetrahydropyran 1797.8
    tert-amyl methyl ether 604.25
    2,5,8-trioxanonane 788.02
    1-hexene 481.25
    2-isopropoxyethanol 516.95
    2,2,2-trifluoroethanol 347.29
    methyl butyrate 1347.3

    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