Coniferyl benzoate

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  • Identifiers

    CAS number
    4159-29-9

    Molecular formula
    C17H16O4

    SMILES
    COC1=C(C=CC(=C1)/C=C/COC(=O)C2=CC=CC=C2)O

    Safety labels

  • Odor profile

    Fragrance
    Balsamic 72.33%
    Spicy 67.38%
    Sweet 66.51%
    Floral 57.85%
    Vanilla 49.71%
    Clove 41.1%
    Cinnamon 39.48%
    Powdery 37.66%
    Warm 37.35%
    Woody 31.44%

     

    Flavor
    Sweet 49.43%
    Balsam 49.09%
    Floral 41.46%
    Bitter 35.65%
    Powdery 32.64%
    Balsamic 30.6%
    Wintergreen 30.43%
    Faint 29.82%
    Vanilla 29.82%
    Spicy 27.13%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.83 (weak base)

    Molecular weight
    284.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    439°C

    Flash point

    • 191.89 ˚C est.

  • Synonyms

    • Coniferyl benzoate
    • 4159-29-9
    • CHEBI:86598
    • [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate
    • (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl benzoate
    • ((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl) benzoate
    • RefChem:127742
    • coniferylbenzoate
    • SCHEMBL19751387
    • SCHEMBL30421040
    • AKOS024326135
    • 3-(4-Hydroxy-3-methoxyphenyl)allyl benzoate
    • Q27159278
    • BENZOIC ACID 3-(4-HYDROXY-3-METHOXY-PHENYL)-ALLYL ESTER
    • 4159-29-9

  • Applications

    Coniferyl benzoate (CAS 4159-29-9) is the benzoate ester of coniferyl alcohol, a specialty chemical encountered in fragrance and materials applications. In practice, it is used as a fragrance ingredient in perfumery and cosmetics, contributing woody and balsamic notes; it is commonly evaluated as an intermediate or additive in polymer and plastic synthesis; it can be employed as a specialty additive in coatings and inks to modify resin properties; and serves as a chemical intermediate in the production of polymeric materials. Use depends on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 37.29
    methanol 44.75
    isopropanol 28.15
    water 0.04
    ethyl acetate 104.98
    n-propanol 35.38
    acetone 101.27
    n-butanol 26.61
    acetonitrile 70.57
    DMF 56.64
    toluene 50.39
    isobutanol 18.22
    1,4-dioxane 174.29
    methyl acetate 97.18
    THF 484.75
    2-butanone 99.61
    n-pentanol 28.73
    sec-butanol 37.69
    n-hexane 3.17
    ethylene glycol 13.2
    NMP 31.88
    cyclohexane 9.06
    DMSO 324.53
    n-butyl acetate 31.35
    n-octanol 15.56
    chloroform 227.05
    n-propyl acetate 44.02
    acetic acid 66.11
    dichloromethane 277.9
    cyclohexanone 87.66
    propylene glycol 20.05
    isopropyl acetate 46.77
    DMAc 112.14
    2-ethoxyethanol 83.92
    isopentanol 22.79
    n-heptane 4.31
    ethyl formate 35.87
    1,2-dichloroethane 187.08
    n-hexanol 21.96
    2-methoxyethanol 105.97
    isobutyl acetate 25.27
    tetrachloromethane 13.65
    n-pentyl acetate 27.44
    transcutol 229.68
    n-heptanol 16.78
    ethylbenzene 23.82
    MIBK 41.29
    2-propoxyethanol 59.79
    tert-butanol 61.78
    MTBE 51.67
    2-butoxyethanol 43.42
    propionic acid 39.86
    o-xylene 24.08
    formic acid 24.0
    diethyl ether 83.13
    m-xylene 21.12
    p-xylene 24.49
    chlorobenzene 41.17
    dimethyl carbonate 48.2
    n-octane 2.95
    formamide 75.64
    cyclopentanone 131.64
    2-pentanone 65.73
    anisole 55.28
    cyclopentyl methyl ether 68.84
    gamma-butyrolactone 131.44
    1-methoxy-2-propanol 76.54
    pyridine 118.95
    3-pentanone 63.65
    furfural 91.51
    n-dodecane 2.56
    diethylene glycol 52.92
    diisopropyl ether 17.17
    tert-amyl alcohol 54.03
    acetylacetone 96.11
    n-hexadecane 2.97
    acetophenone 49.79
    methyl propionate 72.97
    isopentyl acetate 32.5
    trichloroethylene 264.03
    n-nonanol 17.4
    cyclohexanol 35.36
    benzyl alcohol 40.9
    2-ethylhexanol 18.03
    isooctanol 16.39
    dipropyl ether 32.93
    1,2-dichlorobenzene 37.45
    ethyl lactate 27.26
    propylene carbonate 48.08
    n-methylformamide 41.84
    2-pentanol 24.58
    n-pentane 2.61
    1-propoxy-2-propanol 41.94
    1-methoxy-2-propyl acetate 49.49
    2-(2-methoxypropoxy) propanol 52.8
    mesitylene 12.86
    ε-caprolactone 65.14
    p-cymene 12.91
    epichlorohydrin 262.63
    1,1,1-trichloroethane 86.31
    2-aminoethanol 23.87
    morpholine-4-carbaldehyde 72.43
    sulfolane 136.66
    2,2,4-trimethylpentane 2.84
    2-methyltetrahydrofuran 113.82
    n-hexyl acetate 33.97
    isooctane 1.84
    2-(2-butoxyethoxy)ethanol 69.98
    sec-butyl acetate 32.12
    tert-butyl acetate 58.9
    decalin 4.8
    glycerin 34.19
    diglyme 151.45
    acrylic acid 39.51
    isopropyl myristate 19.6
    n-butyric acid 42.98
    acetyl acetate 57.16
    di(2-ethylhexyl) phthalate 17.68
    ethyl propionate 45.6
    nitromethane 170.25
    1,2-diethoxyethane 77.97
    benzonitrile 41.57
    trioctyl phosphate 13.05
    1-bromopropane 66.53
    gamma-valerolactone 107.01
    n-decanol 14.37
    triethyl phosphate 24.89
    4-methyl-2-pentanol 15.29
    propionitrile 58.21
    vinylene carbonate 46.25
    1,1,2-trichlorotrifluoroethane 102.14
    DMS 45.38
    cumene 14.92
    2-octanol 12.09
    2-hexanone 45.11
    octyl acetate 22.53
    limonene 17.38
    1,2-dimethoxyethane 136.89
    ethyl orthosilicate 24.03
    tributyl phosphate 16.63
    diacetone alcohol 67.72
    N,N-dimethylaniline 33.43
    acrylonitrile 77.06
    aniline 44.34
    1,3-propanediol 39.5
    bromobenzene 43.24
    dibromomethane 159.66
    1,1,2,2-tetrachloroethane 188.68
    2-methyl-cyclohexyl acetate 32.87
    tetrabutyl urea 24.11
    diisobutyl methanol 15.81
    2-phenylethanol 35.31
    styrene 29.53
    dioctyl adipate 32.38
    dimethyl sulfate 69.94
    ethyl butyrate 33.74
    methyl lactate 37.51
    butyl lactate 23.54
    diethyl carbonate 27.82
    propanediol butyl ether 33.02
    triethyl orthoformate 30.23
    p-tert-butyltoluene 12.43
    methyl 4-tert-butylbenzoate 44.36
    morpholine 147.41
    tert-butylamine 27.36
    n-dodecanol 12.12
    dimethoxymethane 119.51
    ethylene carbonate 39.34
    cyrene 49.79
    2-ethoxyethyl acetate 50.97
    2-ethylhexyl acetate 23.26
    1,2,4-trichlorobenzene 46.74
    4-methylpyridine 60.7
    dibutyl ether 28.7
    2,6-dimethyl-4-heptanol 15.81
    DEF 49.22
    dimethyl isosorbide 88.84
    tetrachloroethylene 110.06
    eugenol 45.25
    triacetin 51.32
    span 80 33.99
    1,4-butanediol 18.48
    1,1-dichloroethane 108.5
    2-methyl-1-pentanol 26.79
    methyl formate 43.91
    2-methyl-1-butanol 23.01
    n-decane 4.07
    butyronitrile 43.37
    3,7-dimethyl-1-octanol 17.87
    1-chlorooctane 13.93
    1-chlorotetradecane 7.19
    n-nonane 3.52
    undecane 3.11
    tert-butylcyclohexane 3.78
    cyclooctane 3.27
    cyclopentanol 37.0
    tetrahydropyran 149.54
    tert-amyl methyl ether 41.38
    2,5,8-trioxanonane 112.85
    1-hexene 14.98
    2-isopropoxyethanol 53.45
    2,2,2-trifluoroethanol 25.49
    methyl butyrate 47.21

    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