Phenylacetaldehyde

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    122-78-1

    Molecular formula
    C8H8O

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

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1047.14
    • Carbowax: 1646.43

  • Odor profile

    Green 84.18%
    Floral 71.68%
    Sweet 69.49%
    Hyacinth 63.99%
    Honey 60.68%
    Rose 52.69%
    Almond 46.92%
    Powdery 46.45%
    Cocoa 43.36%
    Fresh 43.19%

    Scent© AI

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    6.24 (neutral)

    Molecular weight
    120.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • 33.5 °C
    • 120.5 - 121.5 °C

    Boiling point

    • 195 °C

    Flash point est.
    83.29 ˚C

    Solubility expt.

    • Slightly soluble in water; insoluble in water; soluble in oils, propylene glycol
    • 1 mL in 2 mL 80% ethanol (in ethanol)

  • Synonyms

    • phenylacetaldehyde
    • 2-phenylacetaldehyde
    • 122-78-1
    • Benzeneacetaldehyde
    • Hyacinthin
    • Phenylethanal
    • alpha-Tolualdehyde
    • 2-Phenylethanal
    • Phenylacetic aldehyde
    • Oxophenylethane
    • alpha-Toluic aldehyde
    • Acetaldehyde, phenyl-
    • Benzylcarboxaldehyde
    • 1-Oxo-2-phenylethane
    • Phenacetaldehyde
    • phenyl acetaldehyde
    • phenyl-Acetaldehyde
    • .alpha.-Tolualdehyde
    • Benzacetaldehyde
    • Phenylacetaldehyde (natural)
    • alpha-Phenylacetaldehyde
    • Benzenacetaldehyde
    • .alpha.-Toluic aldehyde
    • FEMA No. 2974
    • UNII-U8J5PLW9MR
    • NSC 406309
    • U8J5PLW9MR
    • EINECS 204-574-5
    • alpha-Tolyaldehyde
    • Acetaldehyde, phenyl- (8CI)
    • DTXSID3021483
    • CHEBI:16424
    • AI3-02175
    • NSC-406309
    • a-Tolyaldehyde
    • DTXCID501483
    • FEMA NO. 2874
    • CAS-122-78-1
    • benzeneethanal
    • a-Tolualdehyde
    • ?-Tolualdehyde
    • 2-phenylethanone
    • a-toluic aldehyde
    • Phenylacetoaldehyde
    • benzene acetaldehyde
    • a-Phenylacetaldehyde
    • MFCD00006993
    • 2-phenyl-acetaldehyde
    • bmse000427
    • NCIOpen2_003602
    • Phenylacetaldehyde, >=90%
    • SCHEMBL18972
    • PHENYLACETALDEHYDE [MI]
    • PHENYLACETALDEHYDE [FCC]
    • CHEMBL1233464
    • PHENYLACETALDEHYDE [FHFI]
    • STR00412
    • Tox21_201582
    • Tox21_302945
    • NSC406309
    • s9357
    • AKOS000119316
    • CCG-266073
    • CS-W011205
    • DB02178
    • FP58018
    • HY-W010489
    • Phenylacetaldehyde, >=95%, FCC, FG
    • NCGC00249076-01
    • NCGC00256522-01
    • NCGC00259131-01
    • DB-041686
    • NS00013128
    • P0119
    • EN300-18996
    • C00601
    • D78329
    • 10.14272/DTUQWGWMVIHBKE-UHFFFAOYSA-N.1
    • A804962
    • Q424998
    • doi:10.14272/DTUQWGWMVIHBKE-UHFFFAOYSA-N.1
    • F2190-0653
    • Z104472146
    • D60A2590-0A65-4BA8-A05B-D8423408535C
    • InChI=1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H
    • 204-574-5

  • Applications

    Phenylacetaldehyde (CAS 122-78-1) is an important aromatic aldehyde widely used in the fragrance and flavor industry for its characteristic rose, honey and hyacinth notes; it imparts aroma to candies, baked goods, dairy products and soft drinks, serves as an intermediate in the synthesis of pharmaceuticals, agrochemicals, surfactants, dyes, resins and certain photofunctional compounds, and, being naturally present in cocoa, tea, coffee and various flowers, is also exploited in analytical studies of volatile food constituents and bio-flavors.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1056.7
    methanol 916.97
    isopropanol 612.8
    water 3.0
    ethyl acetate 2295.51
    n-propanol 777.79
    acetone 2679.8
    n-butanol 545.35
    acetonitrile 1997.06
    DMF 2398.09
    toluene 310.57
    isobutanol 450.0
    1,4-dioxane 2421.05
    methyl acetate 1993.78
    THF 2028.8
    2-butanone 1724.96
    n-pentanol 310.18
    sec-butanol 467.09
    n-hexane 43.29
    ethylene glycol 334.62
    NMP 1514.95
    cyclohexane 77.28
    DMSO 3387.67
    n-butyl acetate 629.78
    n-octanol 140.11
    chloroform 2209.55
    n-propyl acetate 655.4
    acetic acid 1168.96
    dichloromethane 2921.63
    cyclohexanone 1549.29
    propylene glycol 311.4
    isopropyl acetate 698.14
    DMAc 1070.0
    2-ethoxyethanol 597.49
    isopentanol 375.37
    n-heptane 54.35
    ethyl formate 846.58
    1,2-dichloroethane 2386.46
    n-hexanol 398.79
    2-methoxyethanol 1330.37
    isobutyl acetate 304.12
    tetrachloromethane 226.22
    n-pentyl acetate 230.86
    transcutol 2666.57
    n-heptanol 132.01
    ethylbenzene 164.4
    MIBK 465.28
    2-propoxyethanol 749.83
    tert-butanol 543.4
    MTBE 501.49
    2-butoxyethanol 334.54
    propionic acid 1023.13
    o-xylene 163.69
    formic acid 369.54
    diethyl ether 1214.4
    m-xylene 184.09
    p-xylene 171.85
    chlorobenzene 590.48
    dimethyl carbonate 605.82
    n-octane 18.46
    formamide 910.08
    cyclopentanone 2212.64
    2-pentanone 1279.38
    anisole 507.78
    cyclopentyl methyl ether 846.49
    gamma-butyrolactone 2634.3
    1-methoxy-2-propanol 873.45
    pyridine 1456.46
    3-pentanone 1065.95
    furfural 1411.34
    n-dodecane 16.55
    diethylene glycol 612.51
    diisopropyl ether 207.89
    tert-amyl alcohol 350.18
    acetylacetone 1345.63
    n-hexadecane 18.91
    acetophenone 388.66
    methyl propionate 1636.85
    isopentyl acetate 421.53
    trichloroethylene 3197.71
    n-nonanol 124.51
    cyclohexanol 421.19
    benzyl alcohol 281.24
    2-ethylhexanol 196.47
    isooctanol 105.18
    dipropyl ether 411.93
    1,2-dichlorobenzene 464.57
    ethyl lactate 224.85
    propylene carbonate 1010.02
    n-methylformamide 1536.19
    2-pentanol 340.46
    n-pentane 43.61
    1-propoxy-2-propanol 461.88
    1-methoxy-2-propyl acetate 594.47
    2-(2-methoxypropoxy) propanol 335.28
    mesitylene 107.31
    ε-caprolactone 1141.57
    p-cymene 90.78
    epichlorohydrin 2678.37
    1,1,1-trichloroethane 1275.4
    2-aminoethanol 492.37
    morpholine-4-carbaldehyde 1462.05
    sulfolane 2125.74
    2,2,4-trimethylpentane 21.12
    2-methyltetrahydrofuran 1525.06
    n-hexyl acetate 363.11
    isooctane 20.24
    2-(2-butoxyethoxy)ethanol 513.53
    sec-butyl acetate 342.52
    tert-butyl acetate 520.57
    decalin 41.45
    glycerin 386.96
    diglyme 1112.44
    acrylic acid 832.12
    isopropyl myristate 134.99
    n-butyric acid 1141.77
    acetyl acetate 899.57
    di(2-ethylhexyl) phthalate 110.71
    ethyl propionate 671.51
    nitromethane 3205.79
    1,2-diethoxyethane 706.58
    benzonitrile 434.51
    trioctyl phosphate 89.51
    1-bromopropane 883.67
    gamma-valerolactone 2059.0
    n-decanol 95.89
    triethyl phosphate 151.99
    4-methyl-2-pentanol 159.54
    propionitrile 1054.37
    vinylene carbonate 849.53
    1,1,2-trichlorotrifluoroethane 1017.5
    DMS 499.71
    cumene 95.12
    2-octanol 82.09
    2-hexanone 550.57
    octyl acetate 173.75
    limonene 153.01
    1,2-dimethoxyethane 1072.65
    ethyl orthosilicate 141.02
    tributyl phosphate 120.99
    diacetone alcohol 561.07
    N,N-dimethylaniline 223.62
    acrylonitrile 1369.41
    aniline 439.95
    1,3-propanediol 616.01
    bromobenzene 620.0
    dibromomethane 1525.93
    1,1,2,2-tetrachloroethane 2050.76
    2-methyl-cyclohexyl acetate 239.44
    tetrabutyl urea 156.35
    diisobutyl methanol 119.78
    2-phenylethanol 291.86
    styrene 242.76
    dioctyl adipate 208.24
    dimethyl sulfate 816.43
    ethyl butyrate 477.25
    methyl lactate 444.37
    butyl lactate 188.96
    diethyl carbonate 301.09
    propanediol butyl ether 292.91
    triethyl orthoformate 233.93
    p-tert-butyltoluene 84.44
    methyl 4-tert-butylbenzoate 263.9
    morpholine 2248.24
    tert-butylamine 283.78
    n-dodecanol 75.22
    dimethoxymethane 1433.48
    ethylene carbonate 759.56
    cyrene 273.55
    2-ethoxyethyl acetate 461.56
    2-ethylhexyl acetate 309.53
    1,2,4-trichlorobenzene 514.83
    4-methylpyridine 923.95
    dibutyl ether 249.78
    2,6-dimethyl-4-heptanol 119.78
    DEF 1201.68
    dimethyl isosorbide 535.5
    tetrachloroethylene 1191.94
    eugenol 257.98
    triacetin 392.97
    span 80 259.32
    1,4-butanediol 206.58
    1,1-dichloroethane 1791.61
    2-methyl-1-pentanol 231.53
    methyl formate 1199.44
    2-methyl-1-butanol 350.4
    n-decane 25.53
    butyronitrile 761.93
    3,7-dimethyl-1-octanol 145.3
    1-chlorooctane 120.53
    1-chlorotetradecane 50.42
    n-nonane 25.23
    undecane 20.43
    tert-butylcyclohexane 36.31
    cyclooctane 25.67
    cyclopentanol 584.35
    tetrahydropyran 1804.29
    tert-amyl methyl ether 331.19
    2,5,8-trioxanonane 655.3
    1-hexene 214.48
    2-isopropoxyethanol 379.91
    2,2,2-trifluoroethanol 410.86
    methyl butyrate 807.48

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.045 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.52 %
Category 2
Products applied to the axillae
 0.014 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.52 %
Category 3
Products applied to the face/body using fingertips
 0.27 % Category 8
Products with significant anogenital exposure
 0.021 %
Category 4
Products related to fine fragrance
 0.25 % Category 9
Products with body and hand exposure, primarily rinse off
 0.49 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.064 % Category 10A
Household care products with mostly hand contact
 0.49 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.064 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 1.8 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.064 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.021 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.021 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.021 %
Category 6
Products with oral and lip exposure
 0.15 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction

Botanical

Name CAS Botanical Proportion
Lemon balm (Finland) 8014-71-9 Melissa officinalis L., fam. Lamiaceae (Labiatae) 1.6%
Camphor (Japan) 8008-51-3 Cinnamomum camphora (L.) Nees et Ebermaier, fam. Lauraceae 0.05%
Citronella java (China) 8000-29-1 Cymbopogon winterianus Jowitt., fam. Poaceae (Gramineae) 0.01%
Dragonhead Dracocephalum moldavica L., fam. Lamiaceae (Labiatae) 0.2%
Lily headspace Lilium candidum L., fam. Liliaceae 4.2%
Linden blossom bract Tilia cordata Mill. (Tilia glabra Vent.), fam. Tiliaceae 12.0%
Linden blossom flower Tilia cordata Mill. (Tilia glabra Vent.), fam. Tiliaceae 1.5%
Apple flower Malus arnoldiana (Rehd) Sarg. var. Redgold, fam. Rosaceae 0.01%
Gaura drummondii flower Gaura drummondii L., fam. Oenotheraceae 5.7%
Tamarind 1 dried fruit Tamarindus indica L., fam. Leguminosae 5.95%
Daphne genkwa Daphne genkwa Sieb. et Zucc., fam. Thymelaeaceae 0.01%
Orris butter 8002-73-1 Iris florentina L., fam. Iridaceae 0.01%
Narcissus (Japan) 1a 8023-75-4 Narcissus tazetta L. (N. poeticus L.), fam. Amarillidaceae 0.05%
Celery plant 8015-90-5 Apium graveolens L. var. dulce, fam. Apiaceae (Umbelliferae) 0.01%
Strawberry leaf 1 90131-36-5 Fragaria x ananassa Duch., cultivar Bounty, fam. Rosaceae 3.06%
Strawberry leaf 2 90131-36-5 Fragaria x ananassa Duch., cultivar Honeoye, fam. Rosaceae 3.23%
Strawberry leaf 3 90131-36-5 Fragaria x ananassa Duch., cultivar Kent, fam. Rosaceae 0.01%
Mustard, flowers 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.6%
Mustard, leaves & stems 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 1.2%
Mustard, root 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.1%
Mustard seed (China) 1 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.08%
Rhus coriaria Rhus coriaria L., fam. Anarcadiaceae 0.03%
Lilac, White, Picked Flower Headspace 1 Syringa vulgaris L., fam. Oleaceae 0.72%
Lilac, White, Picked Flower Headspace 2 Syringa vulgaris L., fam. Oleaceae 0.06%
Lilac, Purple, Picked Flower Headspace 3 Syringa vulgaris L., fam. Oleaceae 0.11%
Hyacinth, living flower headspace 1a Hyacinthus orientalis L., fam. Liliaceae 0.5%
Hyacinth, picked flower headspace 1b Hyacinthus orientalis L., fam. Liliaceae 0.03%
Ligustrum sinense, flower (China) Ligustrum sinense Lour., fam. Oliaceae 6.52%
Magnolia purpurella (China) 2 Magnolia purpurella Law et Zhou, fam. Magnoliaceae 0.21%
Artemisia abaensis (China) Artemisia abaensis Y.R. Ling et S.Y. Zhao, fam. Asteraceae (Compositae) 0.39%
Artemisia princeps (China) Artemisia princeps Pamp., fam. Asteraceae (Compositae) 0.33%
Artemisia argentea (Madeira) Artemisia argentea L'Her., fam. Asteraceae (Compositae) 0.2%
Styrax (Honduras) 8024-01-9 Liquidambar styraciflua L., fam. Hamamelidaceae 0.05%
Clerodendrum fragrans flower (China) Clerodendrum fragrans Vent., fam. Verbenaceae 0.18%
Dendrobium chrysatoxum flower (China) Dendrobium chrysatoxum Lindl., fam. Orchidaceae 0.19%
Teucrium abutiloides (Madeira) Teucrium abutiloides L'Her., fam. Lamiaceae (Labiatae) 0.01%
Teucrium betonicum (Madeira) Teucrium betonicum L'Her., fam. Lamiaceae (Labiatae) 3.3%
Aniba canellila Aniba canelilla (H.B.K.) Mez, fam. Lauraceae 0.15%
Aerangis brachycarpa flower headspace Aerangis brachycarpa Rchb. f., fam. Orchidaceae 0.05%
Dendrobium beckleri flower headspace Dendrobium beckleri Sw., fam. Orchidaceae 2.0%
Jasmine polyanthum flower headspace Jasminum polyanthum L., fam. Oleaceae 0.61%
Jasmine azoricum concrete Jasminum azoricum L., fam. Oleaceae 1.7%
Jasmine sambac (France) concrete Jasminum sambac (L.) Aiton, fam. Oleaceae 7.0%
Torreya taxifolia Torreya taxifolia Arnott, fam. Taxaceae 0.61%
Lawsonia inermis flower 1b Lawsonia inermis L. (syn. L. alba Lam.), fam. Lytraceae 0.1%
Hedyotis diffusa (Malaysia) Hedyotis diffusa Willd. (syn. Oldenlandia diffusa Roxb.), fam. Rubiaceae 5.8%
Averrhoa bilimbi fruit (Malaysia) Averrhoa bilimbi L., fam. Oxalidaceae 0.1%
Teucrium heterophyllum (Madeira) Teucrium heterophyllum L'Her. (T. canariensis), fam. Lamiaceae (Labiatae) 1.3%
Honeysuckle, japanese Lonicera japonica L., fam. Caprifoliaceae 2.1%
Vitex agnus-castus fruit (Italy) Vitex agnus-castus L., fam. Verbenaceae 0.4%