3-Phenylbutanal

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  • Identifiers

    CAS number
    16251-77-7

    Molecular formula
    C10H12O

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Green 93.83%
    Floral 66.06%
    Fresh 55.75%
    Aldehydic 51.71%
    Leafy 48.96%
    Cortex 44.7%
    Herbal 43.82%
    Woody 39.98%
    Hyacinth 39.37%
    Muguet 37.86%

    Scent© AI

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    6.54 (neutral)

    Molecular weight
    148.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    226°C

    Flash point est.
    95.46 ˚C

  • Synonyms

    • 3-Phenylbutyraldehyde
    • 3-Phenylbutanal
    • 16251-77-7
    • Benzenepropanal, beta-methyl-
    • Benzenepropanal, .beta.-methyl-
    • 1B5MVX2XGA
    • 3-Methyl-3-phenylpropanal
    • 3-phenylbutylaldehyde
    • TRIFERNAL
    • DTXSID4047098
    • EINECS 240-362-9
    • (RS)-3-PHENYLBUTANAL
    • (+/-)-3-phenylbutyraldehyde
    • DTXCID2027098
    • EC 240-362-9
    • .BETA.-METHYLBENZENEPROPANAL
    • 3-METHYL-3-PHENYLPROPIONALDEHYDE
    • J82.489E
    • HYDROCINNAMALDEHYDE, .BETA.-METHYL-
    • 3-phenyl-butyraldehyde
    • UNII-1B5MVX2XGA
    • hyacinth butanal
    • 3-Phenylbutanal #
    • 3- phenylbutyraldehyde
    • SCHEMBL1256
    • 3-Phenylbutyraldehyde, 97%
    • .+/-.-3-Phenylbutyraldehyde
    • BETA-METHYLBENZENEPROPANAL
    • CHEMBL3187537
    • Tox21_302323
    • MFCD00010698
    • AKOS008968666
    • HYDROCINNAMALDEHYDE, BETA-METHYL-
    • NCGC00256260-01
    • BS-21634
    • CAS-16251-77-7
    • DB-043527
    • NS00002036
    • EN300-56063
    • F87158
    • Q27252186
    • Z57921394
    • F2190-0616
    • InChI=1/C10H12O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H
    • 240-362-9

  • Applications

    3-Phenylbutanal (CAS 16251-77-7) is a versatile aryl–aliphatic aldehyde widely employed as a building block and intermediate, readily engaging in aldol, Henry, Wittig/Horner–Wadsworth–Emmons, imine/Schiff base formation, selective reductions (to access chiral secondary alcohols), and cyclizations to deliver substituted styrenes, β-hydroxy carbonyls, heterocycles, and chiral scaffolds; in fragrance and flavor work it is used as a note or precursor with floral–green, mildly fruity, balsamic nuances to reinforce accords in fine fragrances, personal care, and home care, and as a flavor intermediate where permitted by safety/regulatory limits; in pharmaceuticals, agrochemicals, and fine chemicals it serves as a key synthon that can be reduced to 3-phenylbutanol, oxidized to 3-phenylbutanoic acid, or derivatized via acetal/oxime handles for polymer attachment and controlled-release materials, and it provides Schiff-base ligands for catalysis and coordination materials; it is also applied as a reference/standard in aldehyde analysis and as a probe substrate for mechanism studies, organocatalyst screening, and enantioselective method development.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2169.16
    methanol 2193.06
    isopropanol 1281.6
    water 1.4
    ethyl acetate 4284.3
    n-propanol 1649.96
    acetone 8153.97
    n-butanol 1083.04
    acetonitrile 5094.23
    DMF 5128.39
    toluene 1184.46
    isobutanol 975.43
    1,4-dioxane 4413.23
    methyl acetate 4571.52
    THF 5034.72
    2-butanone 5335.82
    n-pentanol 675.67
    sec-butanol 1004.19
    n-hexane 129.23
    ethylene glycol 427.13
    NMP 5280.92
    cyclohexane 166.01
    DMSO 11170.05
    n-butyl acetate 2025.46
    n-octanol 271.5
    chloroform 5367.74
    n-propyl acetate 2010.93
    acetic acid 1937.11
    dichloromethane 8172.93
    cyclohexanone 4756.06
    propylene glycol 456.05
    isopropyl acetate 1399.35
    DMAc 2351.53
    2-ethoxyethanol 1398.23
    isopentanol 819.77
    n-heptane 69.12
    ethyl formate 2077.38
    1,2-dichloroethane 7551.96
    n-hexanol 739.34
    2-methoxyethanol 2445.29
    isobutyl acetate 779.32
    tetrachloromethane 798.96
    n-pentyl acetate 695.06
    transcutol 6606.04
    n-heptanol 256.17
    ethylbenzene 556.55
    MIBK 1083.07
    2-propoxyethanol 1568.82
    tert-butanol 1178.03
    MTBE 1531.67
    2-butoxyethanol 640.82
    propionic acid 2061.97
    o-xylene 545.82
    formic acid 688.73
    diethyl ether 2481.09
    m-xylene 626.28
    p-xylene 565.54
    chlorobenzene 2076.75
    dimethyl carbonate 1133.86
    n-octane 21.07
    formamide 2295.48
    cyclopentanone 6718.38
    2-pentanone 3276.83
    anisole 1483.77
    cyclopentyl methyl ether 2578.87
    gamma-butyrolactone 7679.42
    1-methoxy-2-propanol 1569.04
    pyridine 3992.59
    3-pentanone 2722.93
    furfural 4257.04
    n-dodecane 13.52
    diethylene glycol 988.12
    diisopropyl ether 425.64
    tert-amyl alcohol 957.63
    acetylacetone 3142.91
    n-hexadecane 16.78
    acetophenone 1224.05
    methyl propionate 3518.0
    isopentyl acetate 1288.06
    trichloroethylene 10729.43
    n-nonanol 215.75
    cyclohexanol 1024.84
    benzyl alcohol 811.75
    2-ethylhexanol 419.4
    isooctanol 206.46
    dipropyl ether 807.75
    1,2-dichlorobenzene 1670.28
    ethyl lactate 454.04
    propylene carbonate 2715.3
    n-methylformamide 4356.91
    2-pentanol 662.55
    n-pentane 91.67
    1-propoxy-2-propanol 1065.1
    1-methoxy-2-propyl acetate 1507.96
    2-(2-methoxypropoxy) propanol 610.37
    mesitylene 301.02
    ε-caprolactone 3515.4
    p-cymene 217.6
    epichlorohydrin 8616.61
    1,1,1-trichloroethane 4349.77
    2-aminoethanol 879.85
    morpholine-4-carbaldehyde 3541.85
    sulfolane 8111.97
    2,2,4-trimethylpentane 46.73
    2-methyltetrahydrofuran 4827.86
    n-hexyl acetate 1028.27
    isooctane 38.83
    2-(2-butoxyethoxy)ethanol 1055.14
    sec-butyl acetate 943.67
    tert-butyl acetate 1201.58
    decalin 94.2
    glycerin 517.34
    diglyme 2404.03
    acrylic acid 1752.77
    isopropyl myristate 264.09
    n-butyric acid 1982.26
    acetyl acetate 1420.51
    di(2-ethylhexyl) phthalate 211.84
    ethyl propionate 1679.35
    nitromethane 8671.34
    1,2-diethoxyethane 1840.43
    benzonitrile 1495.85
    trioctyl phosphate 169.75
    1-bromopropane 2373.89
    gamma-valerolactone 5981.65
    n-decanol 152.56
    triethyl phosphate 343.67
    4-methyl-2-pentanol 310.13
    propionitrile 2369.49
    vinylene carbonate 2143.92
    1,1,2-trichlorotrifluoroethane 2640.21
    DMS 1159.79
    cumene 266.32
    2-octanol 169.38
    2-hexanone 1998.4
    octyl acetate 363.59
    limonene 338.9
    1,2-dimethoxyethane 2599.73
    ethyl orthosilicate 329.45
    tributyl phosphate 275.28
    diacetone alcohol 1278.59
    N,N-dimethylaniline 621.93
    acrylonitrile 3462.92
    aniline 1606.79
    1,3-propanediol 1085.93
    bromobenzene 2124.52
    dibromomethane 4534.18
    1,1,2,2-tetrachloroethane 6318.49
    2-methyl-cyclohexyl acetate 612.65
    tetrabutyl urea 324.33
    diisobutyl methanol 222.35
    2-phenylethanol 752.24
    styrene 841.76
    dioctyl adipate 414.76
    dimethyl sulfate 1766.47
    ethyl butyrate 1156.78
    methyl lactate 788.09
    butyl lactate 498.29
    diethyl carbonate 662.47
    propanediol butyl ether 645.46
    triethyl orthoformate 533.06
    p-tert-butyltoluene 198.03
    methyl 4-tert-butylbenzoate 531.93
    morpholine 5144.27
    tert-butylamine 649.92
    n-dodecanol 107.87
    dimethoxymethane 2543.69
    ethylene carbonate 1772.0
    cyrene 610.43
    2-ethoxyethyl acetate 1283.53
    2-ethylhexyl acetate 982.18
    1,2,4-trichlorobenzene 1868.08
    4-methylpyridine 3553.82
    dibutyl ether 584.19
    2,6-dimethyl-4-heptanol 222.35
    DEF 3015.2
    dimethyl isosorbide 1307.18
    tetrachloroethylene 3833.12
    eugenol 537.04
    triacetin 823.75
    span 80 462.14
    1,4-butanediol 386.52
    1,1-dichloroethane 5272.99
    2-methyl-1-pentanol 599.11
    methyl formate 3092.28
    2-methyl-1-butanol 846.86
    n-decane 27.52
    butyronitrile 1772.27
    3,7-dimethyl-1-octanol 317.03
    1-chlorooctane 239.03
    1-chlorotetradecane 66.91
    n-nonane 28.35
    undecane 18.83
    tert-butylcyclohexane 84.37
    cyclooctane 56.32
    cyclopentanol 1533.04
    tetrahydropyran 4021.82
    tert-amyl methyl ether 963.07
    2,5,8-trioxanonane 1180.18
    1-hexene 597.11
    2-isopropoxyethanol 892.2
    2,2,2-trifluoroethanol 754.92
    methyl butyrate 2356.56

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.17 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.023 %
Category 2
Products applied to the axillae
 0.069 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.023 %
Category 3
Products applied to the face/body using fingertips
 0.023 % Category 8
Products with significant anogenital exposure
 0.0076 %
Category 4
Products related to fine fragrance
 0.44 % Category 9
Products with body and hand exposure, primarily rinse off
 0.08 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.24 % Category 10A
Household care products with mostly hand contact
 0.08 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.023 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0.36 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.034 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.0076 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.0076 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.0076 %
Category 6
Products with oral and lip exposure
 0.011 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 9.6 %

Botanical

Name CAS Botanical Proportion
Amomum tsao-ko (China) 1 Amomum tsao-ko Crevost et Lemarie, fam. Zingiberaceae 2.4%