2-Methyl-3-phenylpropionaldehyde

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  • Identifiers

    CAS number
    5445-77-2

    Molecular formula
    C10H12O

    SMILES
    CC(CC1=CC=CC=C1)C=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 84.11%
    Green 77.36%
    Sweet 71.03%
    Fresh 64.85%
    Fruity 56.66%
    Aldehydic 52.7%
    Hyacinth 50.32%
    Balsamic 48.1%
    Melon 46.26%
    Powdery 44.63%

     

    Flavor
    Green 83.51%
    Floral 65.58%
    Fresh 58.56%
    Hyacinth 51.12%
    Sweet 50.11%
    Leaf 43.06%
    Spicy 36.81%
    Bitter 36.04%
    Balsam 35.87%
    Cocoa 33.34%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    6.32 (neutral)

    Molecular weight
    148.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    220°C

    Flash point

    • 95.43 ˚C est.

  • Synonyms

    • 2-Methyl-3-phenylpropanal
    • 5445-77-2
    • 2-Methyl-3-phenylpropionaldehyde
    • Benzenepropanal, .alpha.-methyl-
    • EINECS 226-654-9
    • TA7UWG59F9
    • Benzenepropanal, alpha-methyl-
    • DTXSID301020884
    • NSC 22266
    • NSC-22266
    • NSC22266
    • MFCD00072223
    • alpha-Methylbenzenepropanal
    • UNII-TA7UWG59F9
    • 2-Methyl-3-phenyl-propanal
    • SCHEMBL97559
    • 2-Methyl-3-phenylpropanal #
    • Propanal, 2-methyl-3-phenyl-
    • 3-phenyl-2-methylpropionaldehyde
    • 2-methyl-3-phenyl-propionaldehyde
    • DTXCID501505921
    • FAA44577
    • AKOS006275153
    • AS-47777
    • DB-011067
    • NS00044372
    • EN300-132030
    • F16111
    • Z1198150055
    • 226-654-9

  • Applications

    2-Methyl-3-phenylpropionaldehyde (CAS 5445-77-2) is primarily used as a fragrance intermediate and building block for aroma compounds in perfumery, contributing to floral- and woody-oriented notes and serving as a precursor in the synthesis of more complex fragrance materials. It is also employed in cosmetics and personal care products as a fragrance ingredient, and may appear in household products (air fresheners, cleaners) to impart scent. In the flavor industry, it can be evaluated as an aroma precursor or intermediate for flavor compounds, while in industrial manufacturing it is used as a chemical intermediate in organic synthesis for the production of other aldehydes, alcohols, or related derivatives. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2658.92
    methanol 2464.55
    isopropanol 1837.35
    water 1.43
    ethyl acetate 3778.77
    n-propanol 1800.81
    acetone 4907.77
    n-butanol 1597.36
    acetonitrile 4256.58
    DMF 3476.51
    toluene 1009.86
    isobutanol 1239.75
    1,4-dioxane 2592.09
    methyl acetate 3182.93
    THF 2683.6
    2-butanone 3477.67
    n-pentanol 983.38
    sec-butanol 1330.4
    n-hexane 151.23
    ethylene glycol 404.11
    NMP 1988.63
    cyclohexane 160.73
    DMSO 4281.63
    n-butyl acetate 2655.62
    n-octanol 423.24
    chloroform 4948.47
    n-propyl acetate 1785.73
    acetic acid 1748.3
    dichloromethane 7219.82
    cyclohexanone 3030.43
    propylene glycol 528.05
    isopropyl acetate 1446.05
    DMAc 1633.11
    2-ethoxyethanol 1315.32
    isopentanol 1249.82
    n-heptane 135.75
    ethyl formate 2408.33
    1,2-dichloroethane 4710.05
    n-hexanol 1292.65
    2-methoxyethanol 2303.13
    isobutyl acetate 859.8
    tetrachloromethane 660.94
    n-pentyl acetate 718.99
    transcutol 4959.52
    n-heptanol 398.95
    ethylbenzene 546.24
    MIBK 1113.11
    2-propoxyethanol 1674.59
    tert-butanol 1554.89
    MTBE 1455.91
    2-butoxyethanol 718.41
    propionic acid 1854.22
    o-xylene 527.68
    formic acid 531.08
    diethyl ether 2064.23
    m-xylene 603.62
    p-xylene 602.23
    chlorobenzene 1513.65
    dimethyl carbonate 849.42
    n-octane 44.1
    formamide 1324.06
    cyclopentanone 3361.32
    2-pentanone 2790.72
    anisole 1199.76
    cyclopentyl methyl ether 1460.24
    gamma-butyrolactone 3881.14
    1-methoxy-2-propanol 1549.25
    pyridine 2562.31
    3-pentanone 1782.01
    furfural 2898.93
    n-dodecane 31.38
    diethylene glycol 932.9
    diisopropyl ether 433.86
    tert-amyl alcohol 1151.35
    acetylacetone 2318.95
    n-hexadecane 36.44
    acetophenone 1021.54
    methyl propionate 2430.05
    isopentyl acetate 1690.5
    trichloroethylene 7456.76
    n-nonanol 330.97
    cyclohexanol 962.46
    benzyl alcohol 768.68
    2-ethylhexanol 764.37
    isooctanol 314.97
    dipropyl ether 1174.53
    1,2-dichlorobenzene 1204.3
    ethyl lactate 499.02
    propylene carbonate 2093.17
    n-methylformamide 2864.86
    2-pentanol 1028.47
    n-pentane 122.81
    1-propoxy-2-propanol 1413.97
    1-methoxy-2-propyl acetate 1463.4
    2-(2-methoxypropoxy) propanol 656.16
    mesitylene 317.41
    ε-caprolactone 2395.96
    p-cymene 308.65
    epichlorohydrin 4554.51
    1,1,1-trichloroethane 3219.28
    2-aminoethanol 865.57
    morpholine-4-carbaldehyde 2146.49
    sulfolane 3464.12
    2,2,4-trimethylpentane 70.14
    2-methyltetrahydrofuran 2482.43
    n-hexyl acetate 968.91
    isooctane 63.66
    2-(2-butoxyethoxy)ethanol 981.08
    sec-butyl acetate 950.14
    tert-butyl acetate 1063.65
    decalin 104.3
    glycerin 545.85
    diglyme 1990.91
    acrylic acid 1402.93
    isopropyl myristate 314.81
    n-butyric acid 2502.01
    acetyl acetate 1357.86
    di(2-ethylhexyl) phthalate 263.2
    ethyl propionate 1456.71
    nitromethane 4956.51
    1,2-diethoxyethane 1785.6
    benzonitrile 1355.93
    trioctyl phosphate 205.37
    1-bromopropane 2196.87
    gamma-valerolactone 3386.82
    n-decanol 243.95
    triethyl phosphate 363.92
    4-methyl-2-pentanol 474.01
    propionitrile 2469.8
    vinylene carbonate 1799.41
    1,1,2-trichlorotrifluoroethane 1834.76
    DMS 848.1
    cumene 318.18
    2-octanol 255.51
    2-hexanone 1665.57
    octyl acetate 406.54
    limonene 478.2
    1,2-dimethoxyethane 2280.13
    ethyl orthosilicate 354.01
    tributyl phosphate 311.9
    diacetone alcohol 1149.93
    N,N-dimethylaniline 573.85
    acrylonitrile 2991.73
    aniline 1115.34
    1,3-propanediol 1201.37
    bromobenzene 1661.65
    dibromomethane 4188.02
    1,1,2,2-tetrachloroethane 4243.6
    2-methyl-cyclohexyl acetate 662.35
    tetrabutyl urea 370.72
    diisobutyl methanol 376.03
    2-phenylethanol 769.17
    styrene 788.14
    dioctyl adipate 464.66
    dimethyl sulfate 1027.16
    ethyl butyrate 1579.5
    methyl lactate 624.88
    butyl lactate 520.43
    diethyl carbonate 834.67
    propanediol butyl ether 713.93
    triethyl orthoformate 693.56
    p-tert-butyltoluene 268.73
    methyl 4-tert-butylbenzoate 541.85
    morpholine 3030.69
    tert-butylamine 982.56
    n-dodecanol 180.92
    dimethoxymethane 1995.81
    ethylene carbonate 1540.1
    cyrene 519.68
    2-ethoxyethyl acetate 1019.78
    2-ethylhexyl acetate 1175.56
    1,2,4-trichlorobenzene 1254.75
    4-methylpyridine 2636.26
    dibutyl ether 711.64
    2,6-dimethyl-4-heptanol 376.03
    DEF 2412.26
    dimethyl isosorbide 1111.69
    tetrachloroethylene 2755.95
    eugenol 573.02
    triacetin 796.39
    span 80 502.54
    1,4-butanediol 439.94
    1,1-dichloroethane 4485.15
    2-methyl-1-pentanol 800.98
    methyl formate 2206.96
    2-methyl-1-butanol 1087.18
    n-decane 55.53
    butyronitrile 2494.26
    3,7-dimethyl-1-octanol 454.16
    1-chlorooctane 339.79
    1-chlorotetradecane 109.02
    n-nonane 58.46
    undecane 40.79
    tert-butylcyclohexane 108.12
    cyclooctane 60.28
    cyclopentanol 1061.08
    tetrahydropyran 2535.06
    tert-amyl methyl ether 900.73
    2,5,8-trioxanonane 1109.85
    1-hexene 793.31
    2-isopropoxyethanol 896.12
    2,2,2-trifluoroethanol 549.44
    methyl butyrate 2067.18

    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