Phenylacetaldehyde

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  • 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

    Fragrance
    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%

     

    Flavor
    Bitter 79.78%
    Sweet 79.41%
    Green 75.46%
    Floral 72.1%
    Hyacinth 68.7%
    Honey 61.24%
    Cinnamon 50.03%
    Balsam 46.26%
    Cocoa 44.66%
    Rose 44.64%

     

    Odor impact est.
    High

  • 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

    • 83.29 ˚C est.

    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 aromatic aldehyde widely used as an aroma ingredient in perfumery to impart floral notes and as a key precursor for other fragrance compounds; it can be chemically reduced to 2-phenylethanol, a common rose-like fragrance molecule. In cosmetics and personal care, it serves as a fragrance component; in the flavor industry, it is used as a floral note precursor in certain formulations; in household products such as air fresheners and cleaners, it provides scent; in industrial manufacturing, it functions as an intermediate for the synthesis of aroma chemicals and related derivatives. It may also be used as a starting material for various phenylacetyl derivatives and, depending on formulation and regulations, subject to local limits.

  • 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%