2-Methyl-4-phenylbutyraldehyde

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  • Identifiers

    CAS number
    40654-82-8

    Molecular formula
    C11H14O

    SMILES
    CC(CCC1=CC=CC=C1)C=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 83.23%
    Green 70.32%
    Sweet 69.19%
    Fresh 62.74%
    Aldehydic 51.79%
    Lily 45.77%
    Fruity 45.66%
    Melon 43.11%
    Hyacinth 42.43%
    Balsamic 42.22%

     

    Flavor
    Green 92.32%
    Fresh 66.86%
    Floral 66.53%
    Leaf 49.92%
    Hyacinth 46.44%
    Waxy 39.99%
    Sweet 36.29%
    Rose 34.21%
    Spicy 30.63%
    Herbal 30.24%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    6.75 (neutral)

    Molecular weight
    162.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 253.00 °C. @ 760.00 mm Hg

    Flash point

    • 107.11 ˚C est.

    Solubility expt.

    • Soluble in oils; Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 2-Methyl-4-phenylbutanal
    • 2-Methyl-4-phenylbutyraldehyde
    • 40654-82-8
    • Benzenebutanal, alpha-methyl-
    • alpha-Methylbenzenebutanal
    • 4-Phenyl-2-methylbutanal
    • FEMA No. 2737
    • Benzenebutanal, .alpha.-methyl-
    • Butyraldehyde, 2-methyl-4-phenyl-
    • EINECS 255-022-5
    • UNII-1E564V2EQV
    • 1E564V2EQV
    • DTXSID80866005
    • .ALPHA.-METHYLBENZENEBUTANAL
    • 2-METHYL-4-PHENYLBUTYRALDEHYDE [FHFI]
    • (+/-)-2-METHYL-4-PHENYLBUTYRALDEHYDE
    • 2-METHYL-4-PHENYLBUTYRALDEHYDE, (+/-)-
    • 2-methyl-4-phenyl butanal
    • alpha-Methyl-Benzenebutanal
    • SCHEMBL1976468
    • 2-Methyl-4-phenyl-Butyraldehyde
    • DTXCID60814347
    • RLFLIPVJQTWXKR-UHFFFAOYSA-N
    • QBA65482
    • AKOS013990586
    • NS00056737
    • EN300-100259
    • G59961
    • Q27252314
    • Z1238838034
    • 255-022-5

  • Applications

    2-Methyl-4-phenylbutyraldehyde is primarily used as a fragrance intermediate and odorant in perfumery, with additional use as a flavor precursor in aroma formulations. It serves as a building block in organic synthesis to access more complex aroma chemicals and is commonly incorporated into cosmetics/personal care formulations as a fragrance ingredient. In household products and air fresheners it contributes to specific fragrance profiles. It can act as an intermediate in industrial manufacturing for scent-related compounds and may be used in coatings, inks, and adhesives to impart distinct odor notes. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1891.47
    methanol 1552.77
    isopropanol 1387.04
    water 0.41
    ethyl acetate 4784.74
    n-propanol 1515.74
    acetone 3254.98
    n-butanol 1300.52
    acetonitrile 3546.99
    DMF 1944.93
    toluene 955.74
    isobutanol 960.93
    1,4-dioxane 3014.34
    methyl acetate 2997.22
    THF 2198.57
    2-butanone 3091.2
    n-pentanol 934.09
    sec-butanol 1137.58
    n-hexane 139.79
    ethylene glycol 203.91
    NMP 913.92
    cyclohexane 133.37
    DMSO 2459.16
    n-butyl acetate 2161.14
    n-octanol 229.06
    chloroform 4498.57
    n-propyl acetate 2200.77
    acetic acid 1317.08
    dichloromethane 5395.21
    cyclohexanone 2470.59
    propylene glycol 372.59
    isopropyl acetate 1856.08
    DMAc 1346.9
    2-ethoxyethanol 1438.06
    isopentanol 1073.91
    n-heptane 62.57
    ethyl formate 1674.87
    1,2-dichloroethane 4178.07
    n-hexanol 893.1
    2-methoxyethanol 2080.29
    isobutyl acetate 994.67
    tetrachloromethane 462.88
    n-pentyl acetate 600.33
    transcutol 5992.95
    n-heptanol 266.4
    ethylbenzene 493.02
    MIBK 1109.53
    2-propoxyethanol 1506.04
    tert-butanol 1488.11
    MTBE 1776.43
    2-butoxyethanol 615.8
    propionic acid 1516.13
    o-xylene 437.22
    formic acid 339.87
    diethyl ether 2727.42
    m-xylene 497.19
    p-xylene 534.68
    chlorobenzene 1331.16
    dimethyl carbonate 658.7
    n-octane 21.57
    formamide 895.3
    cyclopentanone 2196.22
    2-pentanone 2561.19
    anisole 1233.27
    cyclopentyl methyl ether 1235.94
    gamma-butyrolactone 2733.61
    1-methoxy-2-propanol 1448.67
    pyridine 2714.11
    3-pentanone 1770.95
    furfural 2114.11
    n-dodecane 15.74
    diethylene glycol 837.96
    diisopropyl ether 540.49
    tert-amyl alcohol 1072.93
    acetylacetone 2128.3
    n-hexadecane 18.88
    acetophenone 948.92
    methyl propionate 2395.37
    isopentyl acetate 1500.73
    trichloroethylene 6483.54
    n-nonanol 198.98
    cyclohexanol 755.5
    benzyl alcohol 719.34
    2-ethylhexanol 569.39
    isooctanol 238.9
    dipropyl ether 994.83
    1,2-dichlorobenzene 999.8
    ethyl lactate 492.61
    propylene carbonate 1494.4
    n-methylformamide 1641.42
    2-pentanol 923.24
    n-pentane 78.75
    1-propoxy-2-propanol 1228.5
    1-methoxy-2-propyl acetate 1525.95
    2-(2-methoxypropoxy) propanol 622.77
    mesitylene 268.78
    ε-caprolactone 2034.91
    p-cymene 203.04
    epichlorohydrin 3765.32
    1,1,1-trichloroethane 2757.86
    2-aminoethanol 593.12
    morpholine-4-carbaldehyde 1664.97
    sulfolane 1892.18
    2,2,4-trimethylpentane 53.31
    2-methyltetrahydrofuran 2087.26
    n-hexyl acetate 747.28
    isooctane 50.06
    2-(2-butoxyethoxy)ethanol 997.53
    sec-butyl acetate 1224.06
    tert-butyl acetate 1406.46
    decalin 91.65
    glycerin 402.14
    diglyme 2060.56
    acrylic acid 1035.01
    isopropyl myristate 248.93
    n-butyric acid 2185.04
    acetyl acetate 1529.72
    di(2-ethylhexyl) phthalate 204.03
    ethyl propionate 1770.74
    nitromethane 3593.46
    1,2-diethoxyethane 2172.6
    benzonitrile 1141.34
    trioctyl phosphate 143.23
    1-bromopropane 1900.61
    gamma-valerolactone 2819.86
    n-decanol 151.13
    triethyl phosphate 340.65
    4-methyl-2-pentanol 448.09
    propionitrile 2100.1
    vinylene carbonate 1368.85
    1,1,2-trichlorotrifluoroethane 1691.11
    DMS 793.17
    cumene 268.84
    2-octanol 166.17
    2-hexanone 1687.46
    octyl acetate 294.74
    limonene 302.74
    1,2-dimethoxyethane 2457.24
    ethyl orthosilicate 347.28
    tributyl phosphate 231.41
    diacetone alcohol 1147.65
    N,N-dimethylaniline 510.19
    acrylonitrile 2542.95
    aniline 1030.72
    1,3-propanediol 917.68
    bromobenzene 1421.23
    dibromomethane 3271.39
    1,1,2,2-tetrachloroethane 4120.66
    2-methyl-cyclohexyl acetate 603.82
    tetrabutyl urea 259.15
    diisobutyl methanol 299.9
    2-phenylethanol 662.92
    styrene 743.88
    dioctyl adipate 377.54
    dimethyl sulfate 732.52
    ethyl butyrate 1421.64
    methyl lactate 537.47
    butyl lactate 453.21
    diethyl carbonate 818.15
    propanediol butyl ether 516.06
    triethyl orthoformate 678.1
    p-tert-butyltoluene 182.82
    methyl 4-tert-butylbenzoate 450.6
    morpholine 3390.02
    tert-butylamine 882.2
    n-dodecanol 113.63
    dimethoxymethane 1762.42
    ethylene carbonate 1196.45
    cyrene 450.43
    2-ethoxyethyl acetate 1022.0
    2-ethylhexyl acetate 1064.74
    1,2,4-trichlorobenzene 1106.5
    4-methylpyridine 2427.29
    dibutyl ether 665.09
    2,6-dimethyl-4-heptanol 299.9
    DEF 2230.6
    dimethyl isosorbide 1001.01
    tetrachloroethylene 2542.49
    eugenol 486.88
    triacetin 684.48
    span 80 437.86
    1,4-butanediol 330.84
    1,1-dichloroethane 3745.06
    2-methyl-1-pentanol 828.55
    methyl formate 1160.56
    2-methyl-1-butanol 926.44
    n-decane 29.48
    butyronitrile 2036.88
    3,7-dimethyl-1-octanol 335.56
    1-chlorooctane 192.93
    1-chlorotetradecane 67.46
    n-nonane 28.27
    undecane 20.85
    tert-butylcyclohexane 96.89
    cyclooctane 44.8
    cyclopentanol 641.75
    tetrahydropyran 2697.83
    tert-amyl methyl ether 960.79
    2,5,8-trioxanonane 1129.46
    1-hexene 863.83
    2-isopropoxyethanol 998.09
    2,2,2-trifluoroethanol 379.33
    methyl butyrate 2392.05

    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