2-Phenylpropanal

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  • Identifiers

    CAS number
    93-53-8

    Molecular formula
    C9H10O

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

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Green 87.97%
    Floral 86.0%
    Fresh 66.14%
    Hyacinth 57.68%
    Sweet 56.89%
    Aldehydic 49.47%
    Cortex 46.25%
    Leafy 46.13%
    Melon 43.48%
    Honey 43.4%

     

    Flavor
    Green 90.53%
    Floral 78.27%
    Fresh 62.05%
    Hyacinth 59.04%
    Leaf 49.03%
    Bitter 38.85%
    Lilac 37.19%
    Honey 34.48%
    Rose 34.08%
    Sharp 33.81%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    6.01 (neutral)

    Molecular weight
    134.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • 92.00 to 94.00 °C. @ 12.00 mm Hg

    Flash point

    • 86.73 ˚C est.

    Solubility expt.

    • Soluble in most fixed oils; Slightly soluble in propylene glycol; Insoluble in glycerin
    • Soluble (in ethanol)

  • Synonyms

    • 2-Phenylpropanal
    • 2-Phenylpropionaldehyde
    • Hydratropaldehyde
    • 93-53-8
    • Hydratropic aldehyde
    • Cumene aldehyde
    • Hyacinthal
    • Hydratropa aldehyde
    • Hydrotropic aldehyde
    • 2-Phenyl-1-propanal
    • 2-Phenyl propionaldehyde
    • alpha-Phenylpropionaldehyde
    • alpha-Formylethylbenzene
    • alpha-Methylphenylacetaldehyde
    • Cumene aldehyde (VAN)
    • Aldehyd hydratropovy
    • alpha-Phenylpropanal
    • Benzeneacetaldehyde, .alpha.-methyl-
    • dl-2-Phenylpropionaldehyde
    • 2-Fenyl-1-propanal
    • 2-phenylpropanaldehyde
    • Propionaldehyde, 2-phenyl-
    • alpha-Methyltolualdehyde
    • alpha-Methylbenzeneacetaldehyde
    • 34713-70-7
    • alpha-Methylbenzenealdehydealpha-
    • alpha-Methyl-alpha-toluic aldehyde
    • alpha-Phenyl propionaldehyde
    • alpha-Methyl phenylacetaldehyde
    • FEMA No. 2886
    • (1-formylethyl)-Benzene
    • UNII-8JKX55PKZQ
    • .alpha.-Formylethylbenzene
    • NSC 5231
    • Benzeneacetalaldehyde, alpha-methyl-
    • EINECS 202-255-5
    • .alpha.-Phenylpropionaldehyde
    • BENZENEACETALDEHYDE, alpha-METHYL-
    • .alpha.-Methylphenylacetaldehyde
    • DTXSID0052629
    • AI3-02934
    • Hydratropaldehyde, 8CI
    • 2-phenyl-propionaldehyde
    • NSC-5231
    • MFCD00006973
    • 8JKX55PKZQ
    • .alpha.-Methyl-.alpha.-toluic aldehyde
    • Benzene, (1-formylethyl)-
    • alpha-Methyl-alpha-tolualdehyde
    • alpha-Methyl-Benzeneacetaldehyde
    • (+/-)-2-phenylpropionaldehyde
    • (.+/-.)-Hydratropic aldehyde
    • DTXCID1031202
    • a-Methylbenzeneacetaldehyde, 9CI
    • FEMA 2886
    • alpha-Methyl-Benzeneacetalaldehyde
    • CHEBI:149463
    • (+/-)-2-PHENYLPROPANAL
    • (+/-)-HYDRATROPIC ALDEHYDE
    • 2-PHENYLPROPIONALDEHYDE [FCC]
    • 2-PHENYLPROPIONALDEHYDE [FHFI]
    • .alpha.-Tolualdehyde, .alpha.-methyl-
    • (+/-)-.ALPHA.-PHENYLPROPIONALDEHYDE
    • Aldehyd hydratropovy [Czech]
    • 2-Fenyl-1-propanal [Czech]
    • alpha-Tolualdehyde, alpha-methyl-
    • phenylpropanal
    • 2phenylpropanal
    • 2Fenyl1propanal
    • MFCD24673693
    • 2Phenyl1propanal
    • alphaPhenylpropanal
    • NSC 5231; alpha-Formylethylbenzene; alpha-Methyl-alpha-toluic aldehyde; alpha-Methylphenylacetaldehyde; alpha-Phenylpropionaldehyde
    • 2phenylpropanaldehyde
    • 2-phenylpropan-1-al
    • alphaFormylethylbenzene
    • methylphenylacetaldehyde
    • 2Phenyl propionaldehyde
    • alpha -formylethylbenzene
    • alphaPhenylpropionaldehyde
    • Propionaldehyde, 2phenyl
    • a-methylphenylacetaldehyde
    • alphaPhenyl propionaldehyde
    • alpha -phenylpropionaldehyde
    • alphaMethylphenylacetaldehyde
    • WLN: VHY1&R
    • alphaMethylbenzeneacetaldehyde
    • alphaMethyl phenylacetaldehyde
    • SCHEMBL60688
    • alpha -methylphenylacetaldehyde
    • 2-Phenylpropionaldehyde, 98%
    • CHEMBL3730701
    • Benzeneacetalaldehyde, alphamethyl
    • NSC5231
    • Benzeneacetaldehyde, alpha -methyl-
    • CS-D1673
    • alpha -tolualdehyde, alpha -methyl-
    • Tox21_303843
    • alpha -methyl-alpha -toluic aldehyde
    • MFCD24673692
    • AKOS000119425
    • AKOS017278381
    • .ALPHA.-METHYLBENZENEACETALDEHYDE
    • CAS-93-53-8
    • NCGC00357113-01
    • AS-19246
    • SY036235
    • SY036236
    • SY049214
    • (+/-)-ALPHA-PHENYLPROPIONALDEHYDE
    • 2-Phenylpropionaldehyde, analytical standard
    • 2-Phenylpropionaldehyde, >=95%, FCC, FG
    • NS00012623
    • P0646
    • EN300-21382
    • H11244
    • 2-Phenylpropionaldehyde, purum, >=97.0% (GC)
    • Q27270639
    • F2191-0025
    • Z104495674
    • 1340-11-0
    • NSC 5231; -Formylethylbenzene; -Methyl--toluic aldehyde; -Methylphenylacetaldehyde; -Phenylpropionaldehyde

  • Applications

    2-Phenylpropionaldehyde (CAS 93-53-8) is a fragrant aromatic aldehyde valued both as a feedstock and a flavor component; it is widely employed by the flavor-and-fragrance industry to impart fruity, honey, almond and cocoa nuances to perfumes, tobacco, confectionery and beverages; in pharmaceuticals it serves as a pivotal intermediate for producing 2-phenylpropionic acid derivatives, notably non-steroidal anti-inflammatory drugs such as ibuprofen, as well as antibacterial and antifungal agents; in agriculture it acts as a building block for insect pheromones and biorational pesticides; in fine organic synthesis it features in Wittig, Grignard and Baeyer-Villiger transformations to generate branched benzylic alcohols, acids or ketones, and it is also a reference compound in stereochemical studies of asymmetric catalysis, supporting the development of next-generation materials and therapeutics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2063.9
    methanol 1589.03
    isopropanol 1425.74
    water 4.42
    ethyl acetate 3570.58
    n-propanol 1637.92
    acetone 4202.47
    n-butanol 1158.06
    acetonitrile 5211.56
    DMF 3211.9
    toluene 768.94
    isobutanol 1060.64
    1,4-dioxane 3840.1
    methyl acetate 3458.83
    THF 2958.31
    2-butanone 3114.5
    n-pentanol 702.96
    sec-butanol 1005.77
    n-hexane 144.61
    ethylene glycol 312.1
    NMP 2220.14
    cyclohexane 180.7
    DMSO 3726.21
    n-butyl acetate 1385.45
    n-octanol 306.96
    chloroform 5333.73
    n-propyl acetate 1501.77
    acetic acid 1479.52
    dichloromethane 6944.54
    cyclohexanone 2970.15
    propylene glycol 336.12
    isopropyl acetate 1210.74
    DMAc 1371.1
    2-ethoxyethanol 1050.52
    isopentanol 820.25
    n-heptane 95.06
    ethyl formate 1801.49
    1,2-dichloroethane 5021.92
    n-hexanol 794.03
    2-methoxyethanol 1734.49
    isobutyl acetate 678.23
    tetrachloromethane 695.25
    n-pentyl acetate 543.52
    transcutol 3403.11
    n-heptanol 297.5
    ethylbenzene 408.7
    MIBK 848.47
    2-propoxyethanol 1204.16
    tert-butanol 1283.21
    MTBE 1365.49
    2-butoxyethanol 563.73
    propionic acid 1686.18
    o-xylene 365.61
    formic acid 396.37
    diethyl ether 2282.69
    m-xylene 411.33
    p-xylene 431.8
    chlorobenzene 1354.83
    dimethyl carbonate 771.82
    n-octane 45.01
    formamide 1075.36
    cyclopentanone 3441.56
    2-pentanone 2045.96
    anisole 1004.38
    cyclopentyl methyl ether 1451.88
    gamma-butyrolactone 4016.55
    1-methoxy-2-propanol 1184.29
    pyridine 2728.13
    3-pentanone 1597.52
    furfural 2202.89
    n-dodecane 35.07
    diethylene glycol 754.29
    diisopropyl ether 396.83
    tert-amyl alcohol 822.06
    acetylacetone 1774.59
    n-hexadecane 40.86
    acetophenone 757.98
    methyl propionate 2246.33
    isopentyl acetate 907.08
    trichloroethylene 6876.87
    n-nonanol 253.19
    cyclohexanol 843.66
    benzyl alcohol 560.08
    2-ethylhexanol 392.58
    isooctanol 241.56
    dipropyl ether 726.21
    1,2-dichlorobenzene 1043.0
    ethyl lactate 370.69
    propylene carbonate 1755.96
    n-methylformamide 2389.1
    2-pentanol 738.63
    n-pentane 124.91
    1-propoxy-2-propanol 795.12
    1-methoxy-2-propyl acetate 922.68
    2-(2-methoxypropoxy) propanol 468.8
    mesitylene 239.78
    ε-caprolactone 2231.4
    p-cymene 177.54
    epichlorohydrin 4846.91
    1,1,1-trichloroethane 3278.84
    2-aminoethanol 642.27
    morpholine-4-carbaldehyde 1965.67
    sulfolane 3343.7
    2,2,4-trimethylpentane 53.98
    2-methyltetrahydrofuran 2519.97
    n-hexyl acetate 760.13
    isooctane 53.64
    2-(2-butoxyethoxy)ethanol 727.72
    sec-butyl acetate 756.74
    tert-butyl acetate 940.35
    decalin 97.56
    glycerin 389.38
    diglyme 1620.54
    acrylic acid 1253.28
    isopropyl myristate 254.2
    n-butyric acid 2004.26
    acetyl acetate 1199.08
    di(2-ethylhexyl) phthalate 186.67
    ethyl propionate 1199.64
    nitromethane 4471.11
    1,2-diethoxyethane 1284.54
    benzonitrile 1066.91
    trioctyl phosphate 151.14
    1-bromopropane 2242.76
    gamma-valerolactone 3260.8
    n-decanol 191.82
    triethyl phosphate 258.57
    4-methyl-2-pentanol 326.19
    propionitrile 2624.48
    vinylene carbonate 1579.57
    1,1,2-trichlorotrifluoroethane 1435.82
    DMS 715.27
    cumene 222.59
    2-octanol 206.88
    2-hexanone 1264.46
    octyl acetate 325.22
    limonene 270.65
    1,2-dimethoxyethane 1881.42
    ethyl orthosilicate 246.27
    tributyl phosphate 205.62
    diacetone alcohol 865.06
    N,N-dimethylaniline 433.69
    acrylonitrile 3070.36
    aniline 920.03
    1,3-propanediol 977.58
    bromobenzene 1442.58
    dibromomethane 3945.19
    1,1,2,2-tetrachloroethane 4261.07
    2-methyl-cyclohexyl acetate 436.39
    tetrabutyl urea 249.73
    diisobutyl methanol 231.62
    2-phenylethanol 530.64
    styrene 614.24
    dioctyl adipate 340.22
    dimethyl sulfate 963.36
    ethyl butyrate 919.77
    methyl lactate 524.3
    butyl lactate 352.97
    diethyl carbonate 550.07
    propanediol butyl ether 452.33
    triethyl orthoformate 431.09
    p-tert-butyltoluene 164.62
    methyl 4-tert-butylbenzoate 427.86
    morpholine 3652.98
    tert-butylamine 702.61
    n-dodecanol 146.15
    dimethoxymethane 1770.94
    ethylene carbonate 1388.46
    cyrene 420.21
    2-ethoxyethyl acetate 799.4
    2-ethylhexyl acetate 654.96
    1,2,4-trichlorobenzene 1077.5
    4-methylpyridine 2275.93
    dibutyl ether 535.52
    2,6-dimethyl-4-heptanol 231.62
    DEF 1999.78
    dimethyl isosorbide 824.65
    tetrachloroethylene 2599.26
    eugenol 459.0
    triacetin 575.99
    span 80 368.67
    1,4-butanediol 330.18
    1,1-dichloroethane 4655.28
    2-methyl-1-pentanol 532.8
    methyl formate 1843.67
    2-methyl-1-butanol 790.01
    n-decane 59.04
    butyronitrile 2036.6
    3,7-dimethyl-1-octanol 289.91
    1-chlorooctane 289.44
    1-chlorotetradecane 103.26
    n-nonane 61.35
    undecane 45.27
    tert-butylcyclohexane 88.89
    cyclooctane 60.71
    cyclopentanol 1074.88
    tetrahydropyran 3163.03
    tert-amyl methyl ether 729.99
    2,5,8-trioxanonane 863.49
    1-hexene 605.49
    2-isopropoxyethanol 713.17
    2,2,2-trifluoroethanol 561.89
    methyl butyrate 1637.47

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.029 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.19 %
Category 2
Products applied to the axillae
 0.0087 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.19 %
Category 3
Products applied to the face/body using fingertips
 0.096 % Category 8
Products with significant anogenital exposure
 0.014 %
Category 4
Products related to fine fragrance
 0.16 % Category 9
Products with body and hand exposure, primarily rinse off
 0.32 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.041 % Category 10A
Household care products with mostly hand contact
 0.32 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.041 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0.77 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.041 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.014 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.014 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.014 %
Category 6
Products with oral and lip exposure
 0.096 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 31 %