3-Phenylpropanal

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  • Identifiers

    CAS number
    104-53-0

    Molecular formula
    C9H10O

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

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1157.0
    • Carbowax: 1783.0

  • Odor profile

    Floral 81.61%
    Green 78.08%
    Hyacinth 60.66%
    Fresh 57.63%
    Sweet 54.12%
    Aldehydic 51.91%
    Balsamic 50.12%
    Honey 48.27%
    Rose 44.43%
    Melon 43.42%

    Scent© AI

  • Properties

    XLogP3-AA
    1.3

    Molecular weight
    134.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • 47 °C

    Boiling point

    • 97.00 to 98.00 °C. @ 12.00 mm Hg

    Flash point est.
    93.27 ˚C

    Solubility expt.

    • insoluble in water; soluble in oils
    • miscible (in ethanol)

  • Synonyms

    • 3-Phenylpropanal
    • 104-53-0
    • 3-Phenylpropionaldehyde
    • Benzenepropanal
    • HYDROCINNAMALDEHYDE
    • Hydrocinnamic aldehyde
    • Benzylacetaldehyde
    • Dihydrocinnamaldehyde
    • 3-Phenyl-1-propanal
    • 3-Phenylpropylaldehyde
    • Phenylpropyl aldehyde
    • Propanal, phenyl-
    • Hydrocinnamylaldehyde
    • 3-Phenylpropyl aldehyde
    • beta-Phenylpropionaldehyde
    • Propionaidehyde, 3-phenyl-
    • 3-Phenyl-propionaldehyde
    • Phenylpropionaldehyde
    • 3-Phenylpropan-1-al
    • FEMA No. 2887
    • .beta.-Phenylpropionaldehyde
    • NSC 9271
    • EINECS 203-211-8
    • BRN 1071910
    • LP1E86N30T
    • 1335-10-0
    • DTXSID0047610
    • AI3-01377
    • NSC-9271
    • EINECS 215-620-9
    • DTXCID8027610
    • CHEBI:39940
    • 4-07-00-00692 (Beilstein Handbook Reference)
    • 3-PHENYLPROPIONALDEHYDE [FCC]
    • 3-PHENYLPROPIONALDEHYDE [FHFI]
    • 3PL
    • 3-phenyl propionaldehyde
    • MFCD00007021
    • UNII-LP1E86N30T
    • 3phenylpropanal
    • Phenyl-Propanal
    • 3Phenyl1propanal
    • hydrocinnamaidehyde
    • 3-phenyl propanal
    • phenylpropylaldehyde
    • 3Phenylpropylaldehyde
    • 3-phenylproionaldehyde
    • Benzenepropanal, 9CI
    • 3Phenylpropyl aldehyde
    • betaPhenylpropionaldehyde
    • Propionaldehyde, 3phenyl
    • 3-Phenyl-Propionaidehyde
    • FLUNARIZINE_met002
    • beta -phenylpropionaldehyde
    • WLN: VH1UU1R
    • WLN: VH2R
    • SCHEMBL1335
    • UPCMLD00WV-107
    • CHEMBL440161
    • FEMA 2887
    • NSC9271
    • Tox21_302494
    • AKOS000120255
    • AB00823
    • CS-W007446
    • FP26997
    • Hydrocinnamaldehyde, >=95%, FG, FCC
    • NCGC00256683-01
    • BP-11455
    • CAS-104-53-0
    • DS-13816
    • Hydrocinnamaldehyde, technical grade, 90%
    • NS00006643
    • P0217
    • 3-Phenylpropionaldehyde Hydrocinnamic aldehyde
    • 3-phenylpropionaldehyde;hydrocinnamic aldehyde
    • EN300-18678
    • Hydrocinnamaldehyde, analytical reference material
    • Q174903
    • Z87002472
    • F2190-0593
    • 203-211-8

  • Applications

    3-Phenylpropanal (hydrocinnamaldehyde, CAS 104-53-0) is a versatile aromatic aldehyde widely used in fragrance and flavor applications: applied directly for warm, sweet, slightly balsamic floral facets and, more commonly, as an intermediate that can be hydrogenated to 3-phenylpropanol or oxidized to 3-phenylpropionic acid for perfumery, personal care, and food flavors at very low levels where permitted; in organic synthesis it serves as a building block for imine formation, aldol/Wittig/Michael condensations and acetalization, enabling access to alcohols, acids, amides, oximes and heterocycles used across pharmaceuticals, agrochemicals and fine chemicals; in materials science its reactive –CHO group enables grafting onto polymers/resins and solid supports (via Schiff-base chemistry) to tune adhesion, crosslinking and controlled release; it is also employed as a GC/LC reference standard, as a model substrate in aldehyde hydrogenation/oxidation studies, and in olfactory evaluation; store tightly closed, protected from oxygen/light/heat with stabilizer, and observe applicable safety limits and IFRA/food-flavor regulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1472.98
    methanol 1809.67
    isopropanol 715.22
    water 1.44
    ethyl acetate 3313.62
    n-propanol 993.59
    acetone 5311.02
    n-butanol 647.81
    acetonitrile 3020.81
    DMF 3911.42
    toluene 732.82
    isobutanol 561.44
    1,4-dioxane 2638.2
    methyl acetate 3134.43
    THF 2792.66
    2-butanone 3442.78
    n-pentanol 465.16
    sec-butanol 632.54
    n-hexane 64.91
    ethylene glycol 404.03
    NMP 3669.43
    cyclohexane 72.19
    DMSO 8961.87
    n-butyl acetate 1582.5
    n-octanol 199.47
    chloroform 2797.69
    n-propyl acetate 1518.68
    acetic acid 1691.38
    dichloromethane 4856.67
    cyclohexanone 2882.92
    propylene glycol 395.93
    isopropyl acetate 1027.67
    DMAc 2126.8
    2-ethoxyethanol 1144.9
    isopentanol 526.15
    n-heptane 51.92
    ethyl formate 1565.7
    1,2-dichloroethane 4552.62
    n-hexanol 463.87
    2-methoxyethanol 2015.26
    isobutyl acetate 591.43
    tetrachloromethane 436.75
    n-pentyl acetate 522.93
    transcutol 6290.28
    n-heptanol 163.56
    ethylbenzene 368.19
    MIBK 725.89
    2-propoxyethanol 1107.38
    tert-butanol 746.08
    MTBE 916.21
    2-butoxyethanol 486.6
    propionic acid 1546.07
    o-xylene 389.84
    formic acid 747.25
    diethyl ether 1359.83
    m-xylene 382.13
    p-xylene 401.43
    chlorobenzene 1364.7
    dimethyl carbonate 922.02
    n-octane 13.98
    formamide 2316.11
    cyclopentanone 4232.74
    2-pentanone 2162.2
    anisole 1147.28
    cyclopentyl methyl ether 1399.15
    gamma-butyrolactone 5220.87
    1-methoxy-2-propanol 1125.63
    pyridine 2951.66
    3-pentanone 1742.85
    furfural 3491.51
    n-dodecane 9.94
    diethylene glycol 799.63
    diisopropyl ether 263.06
    tert-amyl alcohol 630.36
    acetylacetone 2456.49
    n-hexadecane 12.03
    acetophenone 1007.63
    methyl propionate 2452.96
    isopentyl acetate 991.33
    trichloroethylene 6934.89
    n-nonanol 157.38
    cyclohexanol 564.98
    benzyl alcohol 652.76
    2-ethylhexanol 320.31
    isooctanol 138.55
    dipropyl ether 622.75
    1,2-dichlorobenzene 1140.48
    ethyl lactate 377.53
    propylene carbonate 1978.65
    n-methylformamide 3239.55
    2-pentanol 402.12
    n-pentane 43.2
    1-propoxy-2-propanol 762.3
    1-methoxy-2-propyl acetate 1184.76
    2-(2-methoxypropoxy) propanol 552.29
    mesitylene 197.13
    ε-caprolactone 2314.13
    p-cymene 175.02
    epichlorohydrin 5801.25
    1,1,1-trichloroethane 2487.5
    2-aminoethanol 731.76
    morpholine-4-carbaldehyde 2872.59
    sulfolane 5587.32
    2,2,4-trimethylpentane 29.49
    2-methyltetrahydrofuran 2753.67
    n-hexyl acetate 770.25
    isooctane 21.94
    2-(2-butoxyethoxy)ethanol 898.95
    sec-butyl acetate 729.96
    tert-butyl acetate 866.68
    decalin 59.63
    glycerin 516.5
    diglyme 2086.71
    acrylic acid 1376.21
    isopropyl myristate 200.48
    n-butyric acid 1422.68
    acetyl acetate 1251.06
    di(2-ethylhexyl) phthalate 175.96
    ethyl propionate 1269.16
    nitromethane 6920.65
    1,2-diethoxyethane 1594.67
    benzonitrile 1094.57
    trioctyl phosphate 126.67
    1-bromopropane 1208.56
    gamma-valerolactone 4147.92
    n-decanol 112.51
    triethyl phosphate 290.45
    4-methyl-2-pentanol 200.23
    propionitrile 1464.11
    vinylene carbonate 1646.85
    1,1,2-trichlorotrifluoroethane 2127.67
    DMS 1004.92
    cumene 197.7
    2-octanol 108.73
    2-hexanone 1373.12
    octyl acetate 275.41
    limonene 263.46
    1,2-dimethoxyethane 2043.67
    ethyl orthosilicate 270.3
    tributyl phosphate 221.06
    diacetone alcohol 947.61
    N,N-dimethylaniline 509.39
    acrylonitrile 2343.02
    aniline 1103.64
    1,3-propanediol 834.83
    bromobenzene 1427.96
    dibromomethane 2349.18
    1,1,2,2-tetrachloroethane 3980.5
    2-methyl-cyclohexyl acetate 474.58
    tetrabutyl urea 284.49
    diisobutyl methanol 173.86
    2-phenylethanol 547.39
    styrene 596.31
    dioctyl adipate 352.86
    dimethyl sulfate 1513.24
    ethyl butyrate 945.71
    methyl lactate 605.64
    butyl lactate 397.73
    diethyl carbonate 568.63
    propanediol butyl ether 541.07
    triethyl orthoformate 446.21
    p-tert-butyltoluene 150.77
    methyl 4-tert-butylbenzoate 447.67
    morpholine 3069.19
    tert-butylamine 393.72
    n-dodecanol 80.62
    dimethoxymethane 1854.63
    ethylene carbonate 1295.32
    cyrene 512.37
    2-ethoxyethyl acetate 1073.15
    2-ethylhexyl acetate 777.13
    1,2,4-trichlorobenzene 1309.55
    4-methylpyridine 2472.06
    dibutyl ether 470.99
    2,6-dimethyl-4-heptanol 173.86
    DEF 2170.27
    dimethyl isosorbide 1041.14
    tetrachloroethylene 2589.14
    eugenol 457.68
    triacetin 760.66
    span 80 390.78
    1,4-butanediol 305.32
    1,1-dichloroethane 2811.05
    2-methyl-1-pentanol 414.5
    methyl formate 2374.04
    2-methyl-1-butanol 545.28
    n-decane 19.69
    butyronitrile 1079.79
    3,7-dimethyl-1-octanol 244.01
    1-chlorooctane 167.62
    1-chlorotetradecane 49.1
    n-nonane 19.9
    undecane 13.64
    tert-butylcyclohexane 55.77
    cyclooctane 29.39
    cyclopentanol 791.95
    tetrahydropyran 2053.56
    tert-amyl methyl ether 635.64
    2,5,8-trioxanonane 1052.14
    1-hexene 337.57
    2-isopropoxyethanol 715.76
    2,2,2-trifluoroethanol 633.04
    methyl butyrate 1770.51

    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

Botanical

Name CAS Botanical Proportion
Cassia, branch & leaf (Australia) 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.01%
Cassia, bark (Australia) 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 1.95%
Cassia, leaf (Australia) 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.97%
Homalomena aromatica rhizome (Vietnam) Homalomena aromatica Schott. (Calla aromatica), fam. Araceae 0.4%
Cassia, branch & leaf 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 1.2%
Cassia, bark 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.7%
Cassia, branch & leaf (China) 1a 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.23%
Cassia, bark (China) 1 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.8%
Cassia, bark (China) 2 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.06%
Cinnamon leaf 2 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.05%
Cinnamon bark 4 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.8%
Cassia, branch & leaf (China) 1b 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.58%
Cymbidium sinense flower headspace (China) Cymbidium sinense (Andr.) Willd., fam. Orchidaceae 1.26%
Lycaste aromatica flower headspace Lycaste aromatica Lindl., fam Orchidaceae 0.05%
Cinnamomum loureirii bark Cinnamomum loureirii, fam. Lauraceae 0.8%
Cinnamon bark 6 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.1%
Cassia, bark (China) 5 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.05%
Cassia, bark (China) 4a 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.23%
Cassia, leaf (China) 4b 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 1.5%
Cinnamon bark (Madagascar) 1 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.05%
Cinnamon bark 9 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.3%
Cinnamon bark (Madagascar) 2 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.07%
Cinnamon bark (Sri Lanka) 2 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.6%
Cinnamon flower (India) 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.18%
Anthoxanthum odoratum (Italy) 1a fresh leaf Anthoxanthum odoratum L., fam. Poaceae (Gramineae) 0.01%
Anthoxanthum odoratum (Italy) 1b hay Anthoxanthum odoratum L., fam. Poaceae (Gramineae) 0.3%
Cassie absolute 1a extract 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.5%
Cinnamon leaf (Madagscar) 2 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.1%
Cinnamon bark (Madagascar, Ecocert) 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Laureaceae 0.27%