Phenethyl 4-oxovalerate

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  • Identifiers

    CAS number
    53939-81-4

    Molecular formula
    C13H16O3

    SMILES
    CC(=O)CCC(=O)OCCC1=CC=CC=C1

    Retention indicies (RI)

    • Carbowax: 2034.0

  • Odor profile

    Fruity 80.76%
    Sweet 73.46%
    Floral 60.65%
    Caramellic 53.73%
    Balsamic 49.71%
    Honey 49.66%
    Spicy 40.48%
    Rose 39.77%
    Berry 30.01%
    Winey 29.74%

    Scent© AI

  • Properties

    XLogP3-AA
    1.9

    Molecular weight
    220.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    326°C

    Flash point est.
    156.75 ˚C

  • Synonyms

    • Phenethyl 4-oxovalerate
    • 53939-81-4
    • 2-phenylethyl 4-oxopentanoate
    • EINECS 258-877-2
    • 2-phenylethyl levulinate
    • ZNF7F9XB7B
    • SCHEMBL7996452
    • DTXSID20202226
    • DB-231654
    • NS00032883
    • Pentanoic acid, 4-oxo-, 2-phenylethyl ester

  • Applications

    Phenethyl 4-oxovalerate (CAS 53939-81-4) is an aromatic ester that combines the rose-like phenethyl motif with a 4-oxovalerate/levulinate ketone group, yielding a soft floral–fruity, powdery odor with good substantivity; it is used as a fragrance ingredient and as a tone modifier/fixative in fine fragrances, body mists, scented candles, personal-care products (shampoos, shower gels, creams, deodorants) and perfumed detergents due to its stability in aqueous/foaming bases, and can act as a pro-fragrance that slowly releases phenethyl alcohol via hydrolysis to extend scent longevity; beyond perfumery it serves as an intermediate in organic and cosmeto-pharmaceutical synthesis, a starting point for bio-based levulinate derivatives, an analytical reference standard, and a substrate for encapsulation/controlled-release systems, with use subject to local safety and regulatory limits on dosage, skin tolerance, and formulation compatibility.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 173.75
    methanol 324.8
    isopropanol 87.93
    water 1.82
    ethyl acetate 141.79
    n-propanol 86.52
    acetone 130.33
    n-butanol 62.3
    acetonitrile 205.43
    DMF 333.77
    toluene 22.75
    isobutanol 46.93
    1,4-dioxane 314.11
    methyl acetate 166.34
    THF 208.86
    2-butanone 126.28
    n-pentanol 66.14
    sec-butanol 60.28
    n-hexane 1.24
    ethylene glycol 50.76
    NMP 151.09
    cyclohexane 1.41
    DMSO 475.41
    n-butyl acetate 68.0
    n-octanol 15.08
    chloroform 399.58
    n-propyl acetate 78.11
    acetic acid 219.8
    dichloromethane 406.69
    cyclohexanone 115.03
    propylene glycol 58.76
    isopropyl acetate 67.6
    DMAc 574.02
    2-ethoxyethanol 254.7
    isopentanol 54.62
    n-heptane 0.88
    ethyl formate 87.48
    1,2-dichloroethane 222.22
    n-hexanol 35.17
    2-methoxyethanol 298.37
    isobutyl acetate 50.46
    tetrachloromethane 16.51
    n-pentyl acetate 25.52
    transcutol 750.41
    n-heptanol 14.22
    ethylbenzene 25.58
    MIBK 50.0
    2-propoxyethanol 122.69
    tert-butanol 96.38
    MTBE 67.35
    2-butoxyethanol 57.97
    propionic acid 100.35
    o-xylene 23.62
    formic acid 158.07
    diethyl ether 73.56
    m-xylene 17.02
    p-xylene 31.33
    chlorobenzene 64.42
    dimethyl carbonate 68.18
    n-octane 0.58
    formamide 285.13
    cyclopentanone 126.57
    2-pentanone 68.19
    anisole 118.13
    cyclopentyl methyl ether 53.45
    gamma-butyrolactone 193.69
    1-methoxy-2-propanol 155.75
    pyridine 174.86
    3-pentanone 63.52
    furfural 237.7
    n-dodecane 0.9
    diethylene glycol 145.76
    diisopropyl ether 12.56
    tert-amyl alcohol 72.45
    acetylacetone 145.16
    n-hexadecane 1.03
    acetophenone 107.49
    methyl propionate 102.86
    isopentyl acetate 66.89
    trichloroethylene 429.39
    n-nonanol 15.94
    cyclohexanol 38.25
    benzyl alcohol 86.44
    2-ethylhexanol 23.1
    isooctanol 13.72
    dipropyl ether 28.07
    1,2-dichlorobenzene 75.49
    ethyl lactate 47.66
    propylene carbonate 108.56
    n-methylformamide 162.63
    2-pentanol 28.98
    n-pentane 0.6
    1-propoxy-2-propanol 70.56
    1-methoxy-2-propyl acetate 99.27
    2-(2-methoxypropoxy) propanol 112.72
    mesitylene 11.32
    ε-caprolactone 116.54
    p-cymene 14.15
    epichlorohydrin 289.29
    1,1,1-trichloroethane 106.3
    2-aminoethanol 92.39
    morpholine-4-carbaldehyde 298.52
    sulfolane 205.62
    2,2,4-trimethylpentane 1.57
    2-methyltetrahydrofuran 106.73
    n-hexyl acetate 42.9
    isooctane 0.88
    2-(2-butoxyethoxy)ethanol 144.41
    sec-butyl acetate 56.05
    tert-butyl acetate 74.21
    decalin 3.4
    glycerin 104.44
    diglyme 321.07
    acrylic acid 98.21
    isopropyl myristate 19.17
    n-butyric acid 110.11
    acetyl acetate 109.12
    di(2-ethylhexyl) phthalate 29.82
    ethyl propionate 71.09
    nitromethane 443.88
    1,2-diethoxyethane 136.02
    benzonitrile 92.41
    trioctyl phosphate 14.41
    1-bromopropane 58.91
    gamma-valerolactone 259.54
    n-decanol 12.04
    triethyl phosphate 41.56
    4-methyl-2-pentanol 20.74
    propionitrile 98.34
    vinylene carbonate 117.73
    1,1,2-trichlorotrifluoroethane 217.38
    DMS 82.95
    cumene 18.28
    2-octanol 8.85
    2-hexanone 70.62
    octyl acetate 23.3
    limonene 16.8
    1,2-dimethoxyethane 359.34
    ethyl orthosilicate 38.44
    tributyl phosphate 25.59
    diacetone alcohol 94.29
    N,N-dimethylaniline 76.01
    acrylonitrile 147.06
    aniline 58.96
    1,3-propanediol 127.73
    bromobenzene 61.41
    dibromomethane 187.68
    1,1,2,2-tetrachloroethane 330.39
    2-methyl-cyclohexyl acetate 52.5
    tetrabutyl urea 34.59
    diisobutyl methanol 15.1
    2-phenylethanol 55.4
    styrene 36.67
    dioctyl adipate 44.58
    dimethyl sulfate 131.26
    ethyl butyrate 60.75
    methyl lactate 61.08
    butyl lactate 35.12
    diethyl carbonate 56.31
    propanediol butyl ether 64.6
    triethyl orthoformate 50.56
    p-tert-butyltoluene 12.4
    methyl 4-tert-butylbenzoate 68.1
    morpholine 313.03
    tert-butylamine 39.5
    n-dodecanol 9.19
    dimethoxymethane 189.21
    ethylene carbonate 92.83
    cyrene 96.0
    2-ethoxyethyl acetate 73.42
    2-ethylhexyl acetate 51.77
    1,2,4-trichlorobenzene 97.64
    4-methylpyridine 136.34
    dibutyl ether 28.69
    2,6-dimethyl-4-heptanol 15.1
    DEF 127.1
    dimethyl isosorbide 171.35
    tetrachloroethylene 175.37
    eugenol 75.03
    triacetin 92.9
    span 80 63.53
    1,4-butanediol 62.97
    1,1-dichloroethane 142.21
    2-methyl-1-pentanol 59.23
    methyl formate 113.22
    2-methyl-1-butanol 48.94
    n-decane 1.35
    butyronitrile 79.62
    3,7-dimethyl-1-octanol 21.53
    1-chlorooctane 8.95
    1-chlorotetradecane 4.21
    n-nonane 1.08
    undecane 1.07
    tert-butylcyclohexane 3.06
    cyclooctane 0.54
    cyclopentanol 38.54
    tetrahydropyran 108.4
    tert-amyl methyl ether 51.33
    2,5,8-trioxanonane 236.48
    1-hexene 11.99
    2-isopropoxyethanol 129.76
    2,2,2-trifluoroethanol 80.54
    methyl butyrate 96.55

    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
Peppermint (USA) 2 8006-90-4 Mentha piperita L. cultivar Mitcham, fam. Lamiaceae (Labiatae) 0.04%
Genet absolute 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%