3-Methyl-2-phenylbutyraldehyde

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  • Identifiers

    CAS number
    2439-44-3

    Molecular formula
    C11H14O

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 86.56%
    Fruity 66.1%
    Floral 44.0%
    Fresh 38.49%
    Herbal 38.32%
    Aldehydic 37.67%
    Woody 37.27%
    Leafy 33.27%
    Sweet 29.08%
    Cortex 29.02%

     

    Flavor
    Green 74.84%
    Floral 49.55%
    Sweet 47.57%
    Fresh 40.45%
    Bitter 39.26%
    Cocoa 35.17%
    Fruity 35.15%
    Waxy 33.0%
    Leaf 32.17%
    Tropical 28.93%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    6.47 (neutral)

    Molecular weight
    162.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 238.00 °C. @ 760.00 mm Hg

    Flash point

    • 98.82 ˚C est.

    Solubility expt.

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

  • Synonyms

    • 3-Methyl-2-phenylbutanal
    • 2439-44-3
    • 3-Methyl-2-phenylbutyraldehyde
    • alpha-Phenylisopentanal
    • FEMA No. 2738
    • alpha-Phenylisovaleraldehyde
    • alpha-Isopropylphenylacetaldehyde
    • alpha-(1-Methylethyl)benzeneacetaldehyde
    • UNII-OC2500269O
    • alpha-isopropyl phenyl acetaldehyde
    • Butraldehyde, 3-methyl-2-phenyl-
    • Butyraldehyde, 3-methyl-2-phenyl-
    • EINECS 219-461-6
    • OC2500269O
    • Benzeneacetaldehyde, alpha-(1-methylethyl)-
    • Benzeneacetaldehyde, .alpha.-(1-methylethyl)-
    • DTXSID60862944
    • .ALPHA.-ISOPROPYLPHENYLACETALDEHYDE
    • .ALPHA.-ISOPROPYL PHENYL ACETALDEHYDE
    • 3-METHYL-2-PHENYLBUTYRALDEHYDE [FHFI]
    • (+/-)-3-METHYL-2-PHENYLBUTYRALDEHYDE
    • 3-METHYL-2-PHENYLBUTYRALDEHYDE, (+/-)-
    • MFCD11934481
    • SCHEMBL3503957
    • 3-Methyl-2-phenyl-Butraldehyde
    • FEMA 2738
    • DTXCID90811642
    • UKEXEDXJYSMZGZ-UHFFFAOYSA-N
    • CAA43944
    • AKOS014316240
    • alpha-(1-Methylethyl)-Benzeneacetaldehyde
    • NS-01282
    • a-(1-Methylethyl)benzeneacetaldehyde, 9CI
    • DB-357157
    • NS00047649
    • EN300-194203
    • G55571
    • Q27285565
    • Z1255439670
    • 219-461-6

  • Applications

    3-Methyl-2-phenylbutyraldehyde, CAS 2439-44-3, is typically used as an intermediate and odorant in fragrance chemistry. Real-world applications include: (1) perfumery/fragrance: as an odorant or intermediate to develop woody/floral notes; (2) cosmetics/personal care: incorporated as a fragrance ingredient in skincare and haircare formulations; (3) household products: added to cleaners, air fresheners, and scented products; (4) flavor/aroma chemistry: serves as a building block for aroma compounds in flavor formulations; (5) industrial manufacturing: used as a precursor in organic synthesis and to prepare related aldehydes; (6) coatings/inks: used to impart fragrance in coatings or printed products; (7) may be evaluated for other specialty applications depending on formulation needs.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1301.75
    methanol 952.11
    isopropanol 1119.08
    water 2.61
    ethyl acetate 803.26
    n-propanol 1039.96
    acetone 1590.66
    n-butanol 895.93
    acetonitrile 2113.95
    DMF 1947.15
    toluene 446.72
    isobutanol 726.31
    1,4-dioxane 1703.12
    methyl acetate 955.99
    THF 1831.17
    2-butanone 1173.85
    n-pentanol 465.88
    sec-butanol 699.01
    n-hexane 147.7
    ethylene glycol 200.92
    NMP 1308.04
    cyclohexane 308.38
    DMSO 1438.16
    n-butyl acetate 785.97
    n-octanol 282.65
    chloroform 3674.11
    n-propyl acetate 497.98
    acetic acid 767.19
    dichloromethane 3970.74
    cyclohexanone 2009.96
    propylene glycol 261.3
    isopropyl acetate 366.94
    DMAc 715.01
    2-ethoxyethanol 413.35
    isopentanol 565.31
    n-heptane 147.49
    ethyl formate 919.53
    1,2-dichloroethane 2304.69
    n-hexanol 783.51
    2-methoxyethanol 836.41
    isobutyl acetate 273.33
    tetrachloromethane 480.35
    n-pentyl acetate 285.81
    transcutol 928.01
    n-heptanol 270.52
    ethylbenzene 267.67
    MIBK 414.06
    2-propoxyethanol 753.56
    tert-butanol 874.1
    MTBE 539.23
    2-butoxyethanol 338.18
    propionic acid 808.23
    o-xylene 268.65
    formic acid 185.61
    diethyl ether 764.53
    m-xylene 294.96
    p-xylene 295.11
    chlorobenzene 827.55
    dimethyl carbonate 285.8
    n-octane 59.35
    formamide 412.95
    cyclopentanone 1963.93
    2-pentanone 869.54
    anisole 454.67
    cyclopentyl methyl ether 823.59
    gamma-butyrolactone 2018.38
    1-methoxy-2-propanol 637.75
    pyridine 1430.32
    3-pentanone 640.53
    furfural 1221.8
    n-dodecane 42.33
    diethylene glycol 460.58
    diisopropyl ether 184.1
    tert-amyl alcohol 508.65
    acetylacetone 680.68
    n-hexadecane 48.87
    acetophenone 404.54
    methyl propionate 674.56
    isopentyl acetate 543.67
    trichloroethylene 3329.26
    n-nonanol 230.38
    cyclohexanol 802.97
    benzyl alcohol 356.08
    2-ethylhexanol 377.37
    isooctanol 205.78
    dipropyl ether 521.37
    1,2-dichlorobenzene 708.52
    ethyl lactate 226.58
    propylene carbonate 1104.72
    n-methylformamide 1165.3
    2-pentanol 505.19
    n-pentane 151.39
    1-propoxy-2-propanol 572.98
    1-methoxy-2-propyl acetate 454.97
    2-(2-methoxypropoxy) propanol 284.78
    mesitylene 194.01
    ε-caprolactone 1156.91
    p-cymene 190.79
    epichlorohydrin 1978.88
    1,1,1-trichloroethane 1689.69
    2-aminoethanol 407.83
    morpholine-4-carbaldehyde 1002.6
    sulfolane 1845.75
    2,2,4-trimethylpentane 50.31
    2-methyltetrahydrofuran 1335.79
    n-hexyl acetate 436.6
    isooctane 49.79
    2-(2-butoxyethoxy)ethanol 396.05
    sec-butyl acetate 244.62
    tert-butyl acetate 336.8
    decalin 96.69
    glycerin 260.37
    diglyme 748.44
    acrylic acid 640.09
    isopropyl myristate 182.88
    n-butyric acid 1002.24
    acetyl acetate 385.07
    di(2-ethylhexyl) phthalate 148.82
    ethyl propionate 404.3
    nitromethane 1503.69
    1,2-diethoxyethane 484.49
    benzonitrile 715.92
    trioctyl phosphate 129.92
    1-bromopropane 1261.65
    gamma-valerolactone 1773.01
    n-decanol 179.57
    triethyl phosphate 184.51
    4-methyl-2-pentanol 229.05
    propionitrile 1356.88
    vinylene carbonate 927.42
    1,1,2-trichlorotrifluoroethane 830.84
    DMS 329.14
    cumene 182.42
    2-octanol 193.49
    2-hexanone 545.41
    octyl acetate 239.97
    limonene 302.21
    1,2-dimethoxyethane 916.17
    ethyl orthosilicate 172.14
    tributyl phosphate 156.11
    diacetone alcohol 427.02
    N,N-dimethylaniline 270.36
    acrylonitrile 1518.27
    aniline 514.48
    1,3-propanediol 587.24
    bromobenzene 874.89
    dibromomethane 2665.6
    1,1,2,2-tetrachloroethane 2441.81
    2-methyl-cyclohexyl acetate 308.57
    tetrabutyl urea 218.59
    diisobutyl methanol 210.85
    2-phenylethanol 388.69
    styrene 346.87
    dioctyl adipate 254.3
    dimethyl sulfate 400.11
    ethyl butyrate 478.55
    methyl lactate 295.14
    butyl lactate 238.59
    diethyl carbonate 328.62
    propanediol butyl ether 305.05
    triethyl orthoformate 278.15
    p-tert-butyltoluene 170.25
    methyl 4-tert-butylbenzoate 327.45
    morpholine 1742.49
    tert-butylamine 564.82
    n-dodecanol 143.54
    dimethoxymethane 813.87
    ethylene carbonate 832.54
    cyrene 293.21
    2-ethoxyethyl acetate 326.91
    2-ethylhexyl acetate 393.24
    1,2,4-trichlorobenzene 682.96
    4-methylpyridine 1112.13
    dibutyl ether 339.18
    2,6-dimethyl-4-heptanol 210.85
    DEF 808.44
    dimethyl isosorbide 549.56
    tetrachloroethylene 1413.85
    eugenol 287.6
    triacetin 322.07
    span 80 271.34
    1,4-butanediol 225.55
    1,1-dichloroethane 2265.46
    2-methyl-1-pentanol 330.8
    methyl formate 918.29
    2-methyl-1-butanol 552.79
    n-decane 70.96
    butyronitrile 1290.34
    3,7-dimethyl-1-octanol 231.08
    1-chlorooctane 271.22
    1-chlorotetradecane 104.09
    n-nonane 78.59
    undecane 53.55
    tert-butylcyclohexane 83.26
    cyclooctane 83.64
    cyclopentanol 923.06
    tetrahydropyran 1795.81
    tert-amyl methyl ether 315.15
    2,5,8-trioxanonane 472.38
    1-hexene 435.53
    2-isopropoxyethanol 289.33
    2,2,2-trifluoroethanol 288.54
    methyl butyrate 669.66

    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