Phenylmethylpentanal

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  • Identifiers

    CAS number
    55066-49-4

    Molecular formula
    C12H16O

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

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Green 86.99%
    Floral 64.5%
    Fresh 58.78%
    Aldehydic 55.67%
    Muguet 43.14%
    Lily 42.4%
    Waxy 41.41%
    Citrus 40.51%
    Woody 40.26%
    Herbal 38.34%

     

    Flavor
    Green 84.89%
    Fresh 60.18%
    Waxy 59.64%
    Floral 59.33%
    Sweet 48.5%
    Leaf 39.34%
    Rose 38.89%
    Herbal 36.1%
    Aldehydic 34.12%
    Oily 34.07%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.02 (neutral)

    Molecular weight
    176.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    256°C

    Flash point

    • 116.12 ˚C est.

  • Synonyms

    • 3-methyl-5-phenylpentanal
    • 55066-49-4
    • 3-Methyl-5-phenyl-1-pentanal
    • phenylmethylpentanal
    • Benzenepentanal, b-methyl-
    • MEFRANAL
    • Benzenepentanal, beta-methyl-
    • Benzenepentanal, .beta.-methyl-
    • MEFANAL
    • 00RZ3F0O1X
    • 3-Methyl-5-phenylpentan-1-al
    • DTXSID9052212
    • EC 433-900-0
    • PHENYLMETHYLPENTANAL, (+/-)-
    • UNII-00RZ3F0O1X
    • lily pentanal
    • beta- methylbenzenepentanal
    • SCHEMBL112546
    • DTXCID1030783
    • DFJMIMVMOIFPQG-UHFFFAOYSA-N
    • PHENYLMETHYLPENTANAL [INCI]
    • AKOS006274679
    • DB-304774
    • NS00012848
    • Q27231368
    • 433-900-0
    • 611-227-5

  • Applications

    Phenylmethylpentanal (CAS 55066-49-4) is used primarily in fragrance chemistry as an odorant and fragrance intermediate, contributing characteristic aromatic notes and serving as a building block for more complex scent compounds. It may also function as a flavor/aroma intermediate in certain formulations, within regulatory limits. In cosmetics and personal care, it provides fragrance profiles in products such as perfumes, lotions, and shampoos. In household products, it is employed as a fragrance additive to impart or enhance scent in cleaners and air fresheners. In industrial manufacturing, it is used as an intermediate in organic synthesis to access higher-value aldehydes, esters, and other specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2563.68
    methanol 2196.96
    isopropanol 1766.04
    water 0.23
    ethyl acetate 3405.29
    n-propanol 1946.72
    acetone 3467.75
    n-butanol 1486.95
    acetonitrile 3034.05
    DMF 1550.73
    toluene 690.04
    isobutanol 1067.02
    1,4-dioxane 3306.64
    methyl acetate 2308.36
    THF 2390.51
    2-butanone 2690.41
    n-pentanol 1005.75
    sec-butanol 1154.42
    n-hexane 151.9
    ethylene glycol 255.42
    NMP 648.08
    cyclohexane 162.32
    DMSO 2572.87
    n-butyl acetate 1465.18
    n-octanol 191.79
    chloroform 3599.21
    n-propyl acetate 1535.84
    acetic acid 1196.68
    dichloromethane 3429.39
    cyclohexanone 2072.3
    propylene glycol 527.12
    isopropyl acetate 1289.11
    DMAc 924.71
    2-ethoxyethanol 1409.41
    isopentanol 1008.96
    n-heptane 60.78
    ethyl formate 1082.61
    1,2-dichloroethane 3071.8
    n-hexanol 962.67
    2-methoxyethanol 2209.96
    isobutyl acetate 731.96
    tetrachloromethane 304.72
    n-pentyl acetate 395.93
    transcutol 4723.08
    n-heptanol 233.28
    ethylbenzene 351.96
    MIBK 864.3
    2-propoxyethanol 1591.5
    tert-butanol 1467.05
    MTBE 1506.58
    2-butoxyethanol 517.83
    propionic acid 1271.97
    o-xylene 292.01
    formic acid 262.72
    diethyl ether 2609.14
    m-xylene 373.62
    p-xylene 358.41
    chlorobenzene 882.86
    dimethyl carbonate 407.44
    n-octane 20.07
    formamide 573.13
    cyclopentanone 1789.07
    2-pentanone 2065.62
    anisole 831.15
    cyclopentyl methyl ether 1108.75
    gamma-butyrolactone 1823.15
    1-methoxy-2-propanol 1541.22
    pyridine 2209.0
    3-pentanone 1301.87
    furfural 1338.99
    n-dodecane 14.4
    diethylene glycol 900.03
    diisopropyl ether 443.62
    tert-amyl alcohol 885.7
    acetylacetone 1553.33
    n-hexadecane 17.35
    acetophenone 604.25
    methyl propionate 1750.14
    isopentyl acetate 1025.36
    trichloroethylene 4139.38
    n-nonanol 170.82
    cyclohexanol 859.7
    benzyl alcohol 586.7
    2-ethylhexanol 454.36
    isooctanol 195.02
    dipropyl ether 875.5
    1,2-dichlorobenzene 661.38
    ethyl lactate 362.31
    propylene carbonate 942.85
    n-methylformamide 1195.2
    2-pentanol 899.66
    n-pentane 83.25
    1-propoxy-2-propanol 1080.77
    1-methoxy-2-propyl acetate 1156.51
    2-(2-methoxypropoxy) propanol 512.33
    mesitylene 205.95
    ε-caprolactone 1538.11
    p-cymene 146.25
    epichlorohydrin 2715.59
    1,1,1-trichloroethane 1826.92
    2-aminoethanol 739.41
    morpholine-4-carbaldehyde 1271.1
    sulfolane 1457.73
    2,2,4-trimethylpentane 39.82
    2-methyltetrahydrofuran 1838.05
    n-hexyl acetate 525.74
    isooctane 41.07
    2-(2-butoxyethoxy)ethanol 829.31
    sec-butyl acetate 812.56
    tert-butyl acetate 1015.45
    decalin 82.39
    glycerin 480.66
    diglyme 1719.86
    acrylic acid 807.98
    isopropyl myristate 194.15
    n-butyric acid 1860.83
    acetyl acetate 1005.41
    di(2-ethylhexyl) phthalate 155.31
    ethyl propionate 1153.71
    nitromethane 2573.53
    1,2-diethoxyethane 1683.92
    benzonitrile 772.39
    trioctyl phosphate 109.7
    1-bromopropane 1415.83
    gamma-valerolactone 2432.99
    n-decanol 128.43
    triethyl phosphate 229.0
    4-methyl-2-pentanol 383.79
    propionitrile 1778.57
    vinylene carbonate 872.89
    1,1,2-trichlorotrifluoroethane 1286.31
    DMS 517.73
    cumene 189.42
    2-octanol 136.7
    2-hexanone 1409.4
    octyl acetate 224.06
    limonene 235.11
    1,2-dimethoxyethane 2314.15
    ethyl orthosilicate 236.37
    tributyl phosphate 169.37
    diacetone alcohol 911.26
    N,N-dimethylaniline 346.83
    acrylonitrile 1860.3
    aniline 843.4
    1,3-propanediol 1097.26
    bromobenzene 908.39
    dibromomethane 2178.84
    1,1,2,2-tetrachloroethane 3144.39
    2-methyl-cyclohexyl acetate 420.22
    tetrabutyl urea 191.97
    diisobutyl methanol 252.18
    2-phenylethanol 545.76
    styrene 525.65
    dioctyl adipate 291.33
    dimethyl sulfate 436.92
    ethyl butyrate 957.27
    methyl lactate 431.99
    butyl lactate 335.56
    diethyl carbonate 534.11
    propanediol butyl ether 422.92
    triethyl orthoformate 474.06
    p-tert-butyltoluene 139.74
    methyl 4-tert-butylbenzoate 328.93
    morpholine 3828.74
    tert-butylamine 856.19
    n-dodecanol 98.71
    dimethoxymethane 1477.4
    ethylene carbonate 804.52
    cyrene 336.05
    2-ethoxyethyl acetate 729.53
    2-ethylhexyl acetate 705.43
    1,2,4-trichlorobenzene 712.7
    4-methylpyridine 1637.16
    dibutyl ether 517.49
    2,6-dimethyl-4-heptanol 252.18
    DEF 1518.5
    dimethyl isosorbide 763.67
    tetrachloroethylene 1787.44
    eugenol 350.82
    triacetin 475.14
    span 80 378.36
    1,4-butanediol 373.97
    1,1-dichloroethane 2794.77
    2-methyl-1-pentanol 657.52
    methyl formate 749.0
    2-methyl-1-butanol 839.65
    n-decane 27.1
    butyronitrile 1660.35
    3,7-dimethyl-1-octanol 263.73
    1-chlorooctane 155.68
    1-chlorotetradecane 55.45
    n-nonane 27.7
    undecane 19.12
    tert-butylcyclohexane 80.51
    cyclooctane 47.21
    cyclopentanol 707.15
    tetrahydropyran 3058.54
    tert-amyl methyl ether 743.56
    2,5,8-trioxanonane 934.93
    1-hexene 911.49
    2-isopropoxyethanol 900.13
    2,2,2-trifluoroethanol 261.94
    methyl butyrate 1559.47

    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