3-Phenylpropyl homovanillate

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  • Identifiers

    CAS number
    105025-99-8

    Molecular formula
    C18H20O4

    SMILES
    COC1=C(C=CC(=C1)CC(=O)OCCCC2=CC=CC=C2)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 69.34%
    Floral 63.35%
    Balsamic 62.94%
    Spicy 58.71%
    Vanilla 52.11%
    Honey 43.64%
    Powdery 43.27%
    Phenolic 34.08%
    Aromatic 31.22%
    Clove 30.98%

     

    Flavor
    Sweet 77.67%
    Floral 61.79%
    Balsam 56.6%
    Honey 43.78%
    Spicy 39.72%
    Chocolate 37.98%
    Woody 37.32%
    Powdery 35.59%
    Rose 34.83%
    Clove 34.21%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    8.96 (weak base)

    Molecular weight
    300.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    435°C

    Flash point

    • 193.76 ˚C est.

  • Synonyms

    • Fema No. 4826
    • 3-Phenylpropyl homovanillate
    • 93W2826WBX
    • 3-Phenylpropyl 2-(4-hydroxy-3-methoxyphenyl)acetate
    • Benzeneacetic acid, 4-hydroxy-3-methoxy-, 3-phenylpropyl ester
    • RefChem:504981
    • UNII-93W2826WBX
    • 105025-99-8
    • SCHEMBL17187545
    • SCHEMBL29483318
    • 105025-99-8

  • Applications

    3-Phenylpropyl homovanillate (CAS 105025-99-8) is principally used as a fragrance ingredient and odorant in perfumery and cosmetics, delivering vanilla-like notes with a subtle floral character; it may function as an odorant and a fixative in fragrance formulations; it is employed in personal care products and cosmetics as a fragrance additive; it can be included in household products such as cleaners and air fresheners to impart scent, and in coatings and inks to provide a scented finish; it may be used as an intermediate in fragrance synthesis; and under regulatory guidance it may be evaluated for potential use in flavor formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 31.84
    methanol 42.99
    isopropanol 23.24
    water 0.05
    ethyl acetate 61.46
    n-propanol 31.87
    acetone 196.22
    n-butanol 23.83
    acetonitrile 62.98
    DMF 254.4
    toluene 21.48
    isobutanol 19.08
    1,4-dioxane 130.51
    methyl acetate 82.62
    THF 434.39
    2-butanone 110.54
    n-pentanol 22.78
    sec-butanol 27.15
    n-hexane 1.0
    ethylene glycol 14.85
    NMP 144.32
    cyclohexane 1.49
    DMSO 1109.61
    n-butyl acetate 34.83
    n-octanol 7.61
    chloroform 273.79
    n-propyl acetate 39.88
    acetic acid 97.83
    dichloromethane 339.3
    cyclohexanone 125.15
    propylene glycol 24.84
    isopropyl acetate 35.95
    DMAc 336.08
    2-ethoxyethanol 91.23
    isopentanol 21.45
    n-heptane 0.92
    ethyl formate 39.22
    1,2-dichloroethane 241.45
    n-hexanol 18.18
    2-methoxyethanol 119.91
    isobutyl acetate 22.0
    tetrachloromethane 14.31
    n-pentyl acetate 20.49
    transcutol 298.42
    n-heptanol 9.87
    ethylbenzene 11.82
    MIBK 41.35
    2-propoxyethanol 69.27
    tert-butanol 47.37
    MTBE 40.91
    2-butoxyethanol 36.33
    propionic acid 52.29
    o-xylene 14.63
    formic acid 43.91
    diethyl ether 44.76
    m-xylene 11.15
    p-xylene 13.4
    chlorobenzene 46.19
    dimethyl carbonate 58.85
    n-octane 0.53
    formamide 115.52
    cyclopentanone 245.06
    2-pentanone 71.1
    anisole 52.25
    cyclopentyl methyl ether 67.37
    gamma-butyrolactone 223.46
    1-methoxy-2-propanol 89.97
    pyridine 94.83
    3-pentanone 64.99
    furfural 155.02
    n-dodecane 0.6
    diethylene glycol 69.6
    diisopropyl ether 9.18
    tert-amyl alcohol 39.52
    acetylacetone 129.21
    n-hexadecane 0.71
    acetophenone 55.71
    methyl propionate 67.0
    isopentyl acetate 33.62
    trichloroethylene 369.34
    n-nonanol 8.63
    cyclohexanol 26.68
    benzyl alcohol 40.1
    2-ethylhexanol 12.5
    isooctanol 9.51
    dipropyl ether 20.52
    1,2-dichlorobenzene 49.44
    ethyl lactate 32.71
    propylene carbonate 80.88
    n-methylformamide 91.35
    2-pentanol 15.62
    n-pentane 0.63
    1-propoxy-2-propanol 46.27
    1-methoxy-2-propyl acetate 62.99
    2-(2-methoxypropoxy) propanol 58.77
    mesitylene 7.37
    ε-caprolactone 87.76
    p-cymene 8.41
    epichlorohydrin 326.07
    1,1,1-trichloroethane 95.42
    2-aminoethanol 29.58
    morpholine-4-carbaldehyde 147.27
    sulfolane 355.2
    2,2,4-trimethylpentane 1.32
    2-methyltetrahydrofuran 110.02
    n-hexyl acetate 27.68
    isooctane 0.81
    2-(2-butoxyethoxy)ethanol 70.84
    sec-butyl acetate 25.91
    tert-butyl acetate 52.11
    decalin 1.85
    glycerin 54.02
    diglyme 162.66
    acrylic acid 58.88
    isopropyl myristate 12.77
    n-butyric acid 48.7
    acetyl acetate 50.07
    di(2-ethylhexyl) phthalate 17.72
    ethyl propionate 39.32
    nitromethane 291.36
    1,2-diethoxyethane 62.44
    benzonitrile 41.35
    trioctyl phosphate 11.32
    1-bromopropane 53.85
    gamma-valerolactone 202.82
    n-decanol 6.73
    triethyl phosphate 27.71
    4-methyl-2-pentanol 11.4
    propionitrile 44.51
    vinylene carbonate 74.18
    1,1,2-trichlorotrifluoroethane 180.54
    DMS 50.73
    cumene 8.56
    2-octanol 6.02
    2-hexanone 47.92
    octyl acetate 16.57
    limonene 12.72
    1,2-dimethoxyethane 154.54
    ethyl orthosilicate 24.81
    tributyl phosphate 16.67
    diacetone alcohol 70.78
    N,N-dimethylaniline 32.61
    acrylonitrile 69.66
    aniline 40.83
    1,3-propanediol 41.84
    bromobenzene 44.06
    dibromomethane 168.56
    1,1,2,2-tetrachloroethane 275.74
    2-methyl-cyclohexyl acetate 33.06
    tetrabutyl urea 24.04
    diisobutyl methanol 9.73
    2-phenylethanol 32.36
    styrene 16.45
    dioctyl adipate 27.93
    dimethyl sulfate 146.2
    ethyl butyrate 34.53
    methyl lactate 51.59
    butyl lactate 25.27
    diethyl carbonate 28.9
    propanediol butyl ether 30.75
    triethyl orthoformate 30.53
    p-tert-butyltoluene 7.96
    methyl 4-tert-butylbenzoate 47.77
    morpholine 148.58
    tert-butylamine 18.51
    n-dodecanol 5.38
    dimethoxymethane 166.15
    ethylene carbonate 57.85
    cyrene 65.36
    2-ethoxyethyl acetate 47.16
    2-ethylhexyl acetate 24.55
    1,2,4-trichlorobenzene 60.71
    4-methylpyridine 65.7
    dibutyl ether 15.52
    2,6-dimethyl-4-heptanol 9.73
    DEF 79.25
    dimethyl isosorbide 105.06
    tetrachloroethylene 145.2
    eugenol 43.23
    triacetin 53.85
    span 80 35.92
    1,4-butanediol 21.39
    1,1-dichloroethane 126.15
    2-methyl-1-pentanol 21.82
    methyl formate 78.01
    2-methyl-1-butanol 21.04
    n-decane 1.03
    butyronitrile 33.83
    3,7-dimethyl-1-octanol 10.61
    1-chlorooctane 6.15
    1-chlorotetradecane 2.73
    n-nonane 0.83
    undecane 0.75
    tert-butylcyclohexane 1.58
    cyclooctane 0.62
    cyclopentanol 35.0
    tetrahydropyran 99.06
    tert-amyl methyl ether 32.96
    2,5,8-trioxanonane 121.82
    1-hexene 6.82
    2-isopropoxyethanol 54.58
    2,2,2-trifluoroethanol 48.3
    methyl butyrate 51.38

    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