3-Phenylpropyl acetate

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  • Identifiers

    CAS number
    122-72-5

    Molecular formula
    C11H14O2

    SMILES
    CC(=O)OCCCC1=CC=CC=C1

    Retention indicies (RI)

    • DB5: 1369.0
    • Carbowax: 1927.67

  • Odor profile

    Fruity 89.47%
    Sweet 87.43%
    Floral 85.64%
    Balsamic 69.2%
    Spicy 53.81%
    Rose 49.5%
    Honey 47.33%
    Green 45.37%
    Hyacinth 43.63%
    Cherry 39.73%

    Scent© AI

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.29 (neutral)

    Molecular weight
    178.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 244.00 to 245.00 °C. @ 760.00 mm Hg

    Flash point est.
    120.47 ˚C

    Solubility expt.

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

  • Synonyms

    • 3-Phenylpropyl acetate
    • 122-72-5
    • Hydrocinnamyl acetate
    • Benzenepropanol, 1-acetate
    • Benzenepropanol, acetate
    • Phenylpropyl acetate
    • 3-Phenyl-1-propyl acetate
    • (3-Acetoxypropyl)benzene
    • 3-Acetoxy-1-phenylpropane
    • 3-Phenyl-1-propanol, acetate
    • 1-Acetoxy-3-phenylpropane
    • Benzenepropyl acetate
    • 1-PROPANOL, 3-PHENYL-, ACETATE
    • FEMA No. 2890
    • NSC 404453
    • 3-Phenylpropyl acetate (natural)
    • EINECS 204-569-8
    • .gamma.-Phenylpropyl acetate
    • UNII-AKW166708I
    • BRN 0744307
    • DTXSID2047648
    • AI3-18533
    • AKW166708I
    • NSC-404453
    • DTXCID0027648
    • CHEBI:81257
    • FEMA 2890
    • Acetic Acid 3-Phenylpropyl Ester
    • 3-PHENYLPROPYL ACETATE [FCC]
    • 3-PHENYLPROPYL ACETATE [FHFI]
    • 3-phenylpropylacetate
    • MFCD00026216
    • 1-Propanol, acetate
    • Hydrocinnamyl acetic acid
    • gamma-Phenylpropyl acetate
    • 3-Phenylpropyl acetic acid
    • SCHEMBL1051
    • WLN: 1VO3R
    • (3-Phenyl-1-propyl) acetate
    • acetic acid 3-phenyl-propyl ester
    • AAA12272
    • Laquo gammaraquo-phenylpropyl acetate
    • Tox21_302587
    • NSC404453
    • laquo gammaRaquo -phenylpropyl acetate
    • AKOS015888394
    • NCGC00256801-01
    • CAS-122-72-5
    • 3-Phenylpropyl acetate, >=98%, FCC, FG
    • A1225
    • CS-0196601
    • NS00012627
    • C17663
    • D78382
    • Q27155198
    • 204-569-8

  • Applications

    3-Phenylpropyl acetate, the phenylpropyl ester of acetic acid, is a floral, honey-like and mildly spicy aroma compound widely used in the flavour and fragrance industry to build warm, lingering middle notes in fine perfumes, to act as a fragrance modifier and depth enhancer in soaps, shampoos, shower gels, deodorants and scented candles, and to impart natural fruit-and-honey nuances in food and beverage formulations such as candies, baked goods and alcoholic drinks, while also serving as a technical additive in printing-ink solvents, an intermediate for pharmaceutical synthesis and a reference material in sensory and biotechnological flavour research.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 353.73
    methanol 472.41
    isopropanol 198.18
    water 1.01
    ethyl acetate 267.63
    n-propanol 221.94
    acetone 608.39
    n-butanol 172.55
    acetonitrile 334.43
    DMF 1031.06
    toluene 91.86
    isobutanol 129.57
    1,4-dioxane 608.2
    methyl acetate 302.59
    THF 556.71
    2-butanone 338.07
    n-pentanol 160.4
    sec-butanol 150.21
    n-hexane 16.59
    ethylene glycol 147.84
    NMP 552.33
    cyclohexane 9.6
    DMSO 1552.95
    n-butyl acetate 178.29
    n-octanol 47.91
    chloroform 892.94
    n-propyl acetate 163.42
    acetic acid 424.05
    dichloromethane 866.23
    cyclohexanone 339.19
    propylene glycol 177.86
    isopropyl acetate 149.13
    DMAc 916.88
    2-ethoxyethanol 406.91
    isopentanol 158.49
    n-heptane 6.54
    ethyl formate 133.46
    1,2-dichloroethane 581.86
    n-hexanol 125.09
    2-methoxyethanol 560.95
    isobutyl acetate 118.26
    tetrachloromethane 65.97
    n-pentyl acetate 81.23
    transcutol 1724.48
    n-heptanol 44.18
    ethylbenzene 60.59
    MIBK 148.05
    2-propoxyethanol 310.6
    tert-butanol 261.12
    MTBE 242.34
    2-butoxyethanol 131.93
    propionic acid 257.23
    o-xylene 65.81
    formic acid 209.49
    diethyl ether 263.8
    m-xylene 67.47
    p-xylene 71.42
    chlorobenzene 185.97
    dimethyl carbonate 136.65
    n-octane 2.91
    formamide 319.23
    cyclopentanone 456.84
    2-pentanone 226.45
    anisole 231.66
    cyclopentyl methyl ether 229.56
    gamma-butyrolactone 511.77
    1-methoxy-2-propanol 353.86
    pyridine 366.96
    3-pentanone 193.19
    furfural 452.77
    n-dodecane 3.46
    diethylene glycol 312.32
    diisopropyl ether 59.03
    tert-amyl alcohol 199.89
    acetylacetone 351.13
    n-hexadecane 4.02
    acetophenone 182.45
    methyl propionate 236.28
    isopentyl acetate 169.68
    trichloroethylene 997.19
    n-nonanol 45.62
    cyclohexanol 117.87
    benzyl alcohol 155.28
    2-ethylhexanol 74.57
    isooctanol 40.21
    dipropyl ether 99.89
    1,2-dichlorobenzene 189.38
    ethyl lactate 99.09
    propylene carbonate 224.75
    n-methylformamide 342.62
    2-pentanol 97.52
    n-pentane 7.37
    1-propoxy-2-propanol 191.56
    1-methoxy-2-propyl acetate 222.73
    2-(2-methoxypropoxy) propanol 223.81
    mesitylene 45.11
    ε-caprolactone 279.35
    p-cymene 37.65
    epichlorohydrin 733.85
    1,1,1-trichloroethane 351.15
    2-aminoethanol 231.7
    morpholine-4-carbaldehyde 602.92
    sulfolane 728.01
    2,2,4-trimethylpentane 9.45
    2-methyltetrahydrofuran 348.33
    n-hexyl acetate 136.14
    isooctane 6.9
    2-(2-butoxyethoxy)ethanol 312.67
    sec-butyl acetate 113.63
    tert-butyl acetate 210.42
    decalin 15.86
    glycerin 272.36
    diglyme 564.86
    acrylic acid 250.99
    isopropyl myristate 55.11
    n-butyric acid 246.66
    acetyl acetate 179.44
    di(2-ethylhexyl) phthalate 67.79
    ethyl propionate 142.12
    nitromethane 835.15
    1,2-diethoxyethane 335.39
    benzonitrile 168.59
    trioctyl phosphate 39.87
    1-bromopropane 229.31
    gamma-valerolactone 580.54
    n-decanol 34.97
    triethyl phosphate 79.95
    4-methyl-2-pentanol 66.16
    propionitrile 201.2
    vinylene carbonate 217.39
    1,1,2-trichlorotrifluoroethane 512.88
    DMS 192.36
    cumene 47.58
    2-octanol 28.41
    2-hexanone 188.16
    octyl acetate 68.88
    limonene 54.65
    1,2-dimethoxyethane 543.07
    ethyl orthosilicate 78.58
    tributyl phosphate 66.07
    diacetone alcohol 244.63
    N,N-dimethylaniline 144.53
    acrylonitrile 270.24
    aniline 170.72
    1,3-propanediol 234.39
    bromobenzene 198.41
    dibromomethane 503.94
    1,1,2,2-tetrachloroethane 826.18
    2-methyl-cyclohexyl acetate 118.01
    tetrabutyl urea 85.55
    diisobutyl methanol 47.06
    2-phenylethanol 127.94
    styrene 90.84
    dioctyl adipate 100.32
    dimethyl sulfate 292.44
    ethyl butyrate 126.66
    methyl lactate 149.86
    butyl lactate 93.8
    diethyl carbonate 100.29
    propanediol butyl ether 170.99
    triethyl orthoformate 99.88
    p-tert-butyltoluene 37.98
    methyl 4-tert-butylbenzoate 145.04
    morpholine 667.27
    tert-butylamine 136.9
    n-dodecanol 27.12
    dimethoxymethane 410.23
    ethylene carbonate 175.44
    cyrene 189.96
    2-ethoxyethyl acetate 185.4
    2-ethylhexyl acetate 129.6
    1,2,4-trichlorobenzene 242.97
    4-methylpyridine 302.25
    dibutyl ether 95.74
    2,6-dimethyl-4-heptanol 47.06
    DEF 316.15
    dimethyl isosorbide 317.24
    tetrachloroethylene 445.57
    eugenol 154.68
    triacetin 202.21
    span 80 153.97
    1,4-butanediol 123.01
    1,1-dichloroethane 441.88
    2-methyl-1-pentanol 143.31
    methyl formate 212.82
    2-methyl-1-butanol 142.48
    n-decane 5.36
    butyronitrile 181.52
    3,7-dimethyl-1-octanol 64.42
    1-chlorooctane 33.88
    1-chlorotetradecane 14.85
    n-nonane 4.92
    undecane 4.14
    tert-butylcyclohexane 17.12
    cyclooctane 3.92
    cyclopentanol 125.93
    tetrahydropyran 340.34
    tert-amyl methyl ether 171.4
    2,5,8-trioxanonane 408.89
    1-hexene 85.16
    2-isopropoxyethanol 245.69
    2,2,2-trifluoroethanol 136.86
    methyl butyrate 187.94

    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
Guava fruit (Egypt) 91770-12-6 Psidium guajava L., fam. Myrtaceae 5.0%
Alpinia katsumadai seed (Vietnam) Alpinia katsumadai Hayata L., fam. Zingiberaceae 0.4%
Narcissus poeticus absolute 8023-75-4 Narcissus poeticus L., fam. Amaryllidaceae 1.7%
Narcissus (Japan) 1a 8023-75-4 Narcissus tazetta L. (N. poeticus L.), fam. Amarillidaceae 1.8%
Narcissus (Japan) 1b 8023-75-4 Narcissus tazetta L. (N. poeticus L.), fam. Amaryllidaceae 0.05%
Mandrake fruit (Israel) Mandragora officinarum L., fam. Solanaceae 0.66%
Cassia, bark (China) 2 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.01%
Hyacinth, picked flower headspace 1b Hyacinthus orientalis L., fam. Liliaceae 0.05%
Narcissus tazetta headspace (China) 1 8023-75-4 Narcissus tazetta L. var. chinensis Roem., fam. Amaryllidaceae 0.77%
Cymbidium sinense flower headspace (China) Cymbidium sinense (Andr.) Willd., fam. Orchidaceae 0.36%
Guava fruit headspace (China) 91770-12-6 Psidium guajava L., fam. Myrtaceae 10.54%
Narcissus tazetta (var. chinensis) 8023-75-4 Narcissus tazetta L., var. chinensis, fam. Amaryllidaceae 1.83%
Narcissus tazetta (var. chinensis) headspace 8023-75-4 Narcissus tazetta L., var. chinensis, fam. Amarillidaceae 0.58%
Cinnamon fruit (India) 1 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 3.6%
Guava fruit (Reunion island) 91770-12-6 Psidium guajava L., fam. Myrtaceae 5.4%
Guava fruit headspace (Reunion island) 91770-12-6 Psidium guajava L., fam. Myrtaceae 0.2%
Guava fruit (Cuba) 91770-12-6 Psidium guajava L., fam. Myrtaceae 0.6%
Cassia, bark (China) 4a 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.18%
Cassia, leaf (China) 4b 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.32%
Cinnamon flower (India) 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 1.99%
Laurel leaf (Turkey) 4 8006-78-8 Laurus nobilis L., fam. Lauraceae 0.1%
Soursop, fruit Annona muricata L., fam. Annonaceae 0.05%
Banana passa headspace extract (Brazil) 89957-82-4 Musa cavendishii cultivar nanica, fam. Musaceae 0.05%
Corymbia maculata (Cuba) Corymbia maculata (Hook.) K.D. Hill & L.A.S. Johnson, fam. Myrtaceae 0.01%