Coniferyl ferulate

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  • Identifiers

    CAS number
    63644-62-2

    Molecular formula
    C20H20O6

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

    Safety labels

  • Odor profile

    Fragrance
    Spicy 65.81%
    Vanilla 58.66%
    Balsamic 57.3%
    Sweet 54.41%
    Clove 38.84%
    Floral 34.68%
    Powdery 34.56%
    Warm 34.3%
    Phenolic 30.63%
    Creamy 29.79%

     

    Flavor
    Bitter 45.61%
    Odorless 29.86%
    Faint 22.84%
    Bland 21.01%
    Ethyl benzoate 20.67%
    Parsley 20.46%
    Mild 20.36%
    Heliotropin 19.72%
    Vanilla 19.49%
    Lovage 19.46%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    9.72 (weak base)

    Molecular weight
    356.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    602°C

    Flash point

    • 225.84 ˚C est.

  • Synonyms

    • Coniferyl ferulate
    • 63644-62-2
    • 3SK9G87Y9Q
    • 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 3-(4-hydroxy-3-methoxyphenyl)-2-propenyl ester
    • RefChem:33212
    • 3-(4-Hydroxy-3-methoxyphenyl)allyl 3-(4-hydroxy-3-methoxyphenyl)acrylate
    • [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
    • CHEMBL3823769
    • coniferylferulate
    • UNII-3SK9G87Y9Q
    • MFCD13195559
    • orb1303445
    • SCHEMBL10054940
    • HY-N1916
    • BDBM50185689
    • AKOS016004107
    • EBC-618482
    • FC74014
    • [(E)-3-(4-hydroxy-3-methoxy-phenyl)allyl] (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
    • (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-EN-1-YL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE
    • AC-33984
    • MS-25579
    • CS-0018227
    • C17855
    • F17655
    • 644C622
    • Q27257982
    • (E)-(E)-3-(4-hydroxy-3-methoxyphenyl)allyl 3-(4-hydroxy-3-methoxyphenyl)acrylate
    • 2-PROPENOIC ACID, 3-(4-HYDROXY-3-METHOXYPHENYL)-, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPEN-1-YL ESTER
    • 63644-62-2

  • Applications

    Coniferyl ferulate (CAS 63644-62-2) is used as a biobased chemical intermediate for synthesis and as a building block for lignin-based polymers and related coatings. It is also studied as a fragrance component or fragrance intermediate in the perfume and flavor sectors. In cosmetics and personal care, it may be used as a potential antioxidant or stabilizing additive when combined with other phenolic compounds. In coatings and inks, it can serve as a bio-based additive or crosslinkable moiety to influence film formation and performance. Additionally, it may be evaluated as a precursor for derivatization to more complex compounds in industrial manufacturing, with uses subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17.59
    methanol 15.33
    isopropanol 30.3
    water 0.02
    ethyl acetate 35.63
    n-propanol 32.65
    acetone 147.01
    n-butanol 13.81
    acetonitrile 23.68
    DMF 70.77
    toluene 8.99
    isobutanol 13.15
    1,4-dioxane 120.21
    methyl acetate 46.9
    THF 1185.0
    2-butanone 82.78
    n-pentanol 14.42
    sec-butanol 30.03
    n-hexane 1.9
    ethylene glycol 7.44
    NMP 30.31
    cyclohexane 3.83
    DMSO 1114.9
    n-butyl acetate 7.37
    n-octanol 6.26
    chloroform 46.41
    n-propyl acetate 13.16
    acetic acid 38.06
    dichloromethane 54.71
    cyclohexanone 65.33
    propylene glycol 12.46
    isopropyl acetate 16.26
    DMAc 111.68
    2-ethoxyethanol 53.93
    isopentanol 8.74
    n-heptane 2.24
    ethyl formate 14.05
    1,2-dichloroethane 47.64
    n-hexanol 8.35
    2-methoxyethanol 65.39
    isobutyl acetate 5.98
    tetrachloromethane 4.8
    n-pentyl acetate 9.12
    transcutol 50.04
    n-heptanol 6.37
    ethylbenzene 5.07
    MIBK 13.7
    2-propoxyethanol 31.8
    tert-butanol 43.4
    MTBE 29.52
    2-butoxyethanol 16.61
    propionic acid 25.03
    o-xylene 5.21
    formic acid 13.29
    diethyl ether 45.0
    m-xylene 3.27
    p-xylene 5.93
    chlorobenzene 7.4
    dimethyl carbonate 22.97
    n-octane 1.51
    formamide 38.69
    cyclopentanone 172.43
    2-pentanone 39.88
    anisole 15.2
    cyclopentyl methyl ether 51.76
    gamma-butyrolactone 126.6
    1-methoxy-2-propanol 46.26
    pyridine 48.99
    3-pentanone 36.68
    furfural 34.86
    n-dodecane 1.1
    diethylene glycol 24.37
    diisopropyl ether 6.46
    tert-amyl alcohol 28.76
    acetylacetone 56.98
    n-hexadecane 1.24
    acetophenone 14.58
    methyl propionate 38.02
    isopentyl acetate 7.52
    trichloroethylene 58.56
    n-nonanol 7.44
    cyclohexanol 19.56
    benzyl alcohol 13.24
    2-ethylhexanol 5.26
    isooctanol 5.64
    dipropyl ether 15.93
    1,2-dichlorobenzene 6.92
    ethyl lactate 8.84
    propylene carbonate 17.65
    n-methylformamide 30.98
    2-pentanol 11.94
    n-pentane 1.53
    1-propoxy-2-propanol 20.58
    1-methoxy-2-propyl acetate 15.62
    2-(2-methoxypropoxy) propanol 18.78
    mesitylene 2.2
    ε-caprolactone 34.02
    p-cymene 2.99
    epichlorohydrin 165.05
    1,1,1-trichloroethane 23.33
    2-aminoethanol 13.79
    morpholine-4-carbaldehyde 41.48
    sulfolane 152.49
    2,2,4-trimethylpentane 0.91
    2-methyltetrahydrofuran 140.49
    n-hexyl acetate 10.67
    isooctane 0.45
    2-(2-butoxyethoxy)ethanol 23.97
    sec-butyl acetate 8.14
    tert-butyl acetate 18.41
    decalin 1.38
    glycerin 17.57
    diglyme 49.56
    acrylic acid 20.01
    isopropyl myristate 6.3
    n-butyric acid 17.91
    acetyl acetate 18.82
    di(2-ethylhexyl) phthalate 5.45
    ethyl propionate 14.91
    nitromethane 112.07
    1,2-diethoxyethane 26.84
    benzonitrile 9.28
    trioctyl phosphate 4.46
    1-bromopropane 21.4
    gamma-valerolactone 93.51
    n-decanol 6.17
    triethyl phosphate 7.9
    4-methyl-2-pentanol 4.86
    propionitrile 22.41
    vinylene carbonate 14.57
    1,1,2-trichlorotrifluoroethane 46.11
    DMS 13.33
    cumene 3.31
    2-octanol 5.02
    2-hexanone 20.51
    octyl acetate 7.88
    limonene 4.49
    1,2-dimethoxyethane 80.42
    ethyl orthosilicate 8.03
    tributyl phosphate 5.32
    diacetone alcohol 25.73
    N,N-dimethylaniline 9.74
    acrylonitrile 23.63
    aniline 13.03
    1,3-propanediol 22.61
    bromobenzene 6.86
    dibromomethane 33.87
    1,1,2,2-tetrachloroethane 53.44
    2-methyl-cyclohexyl acetate 9.04
    tetrabutyl urea 9.43
    diisobutyl methanol 4.57
    2-phenylethanol 9.84
    styrene 5.97
    dioctyl adipate 10.37
    dimethyl sulfate 40.52
    ethyl butyrate 9.28
    methyl lactate 15.91
    butyl lactate 7.57
    diethyl carbonate 7.36
    propanediol butyl ether 11.34
    triethyl orthoformate 10.18
    p-tert-butyltoluene 2.88
    methyl 4-tert-butylbenzoate 13.62
    morpholine 136.38
    tert-butylamine 14.07
    n-dodecanol 5.1
    dimethoxymethane 99.5
    ethylene carbonate 13.89
    cyrene 20.18
    2-ethoxyethyl acetate 16.87
    2-ethylhexyl acetate 5.53
    1,2,4-trichlorobenzene 9.77
    4-methylpyridine 19.83
    dibutyl ether 12.3
    2,6-dimethyl-4-heptanol 4.57
    DEF 27.24
    dimethyl isosorbide 31.08
    tetrachloroethylene 28.59
    eugenol 12.93
    triacetin 15.11
    span 80 12.37
    1,4-butanediol 11.01
    1,1-dichloroethane 28.96
    2-methyl-1-pentanol 9.69
    methyl formate 27.67
    2-methyl-1-butanol 9.76
    n-decane 2.0
    butyronitrile 13.58
    3,7-dimethyl-1-octanol 5.57
    1-chlorooctane 5.16
    1-chlorotetradecane 2.56
    n-nonane 1.75
    undecane 1.43
    tert-butylcyclohexane 0.95
    cyclooctane 1.33
    cyclopentanol 46.35
    tetrahydropyran 138.67
    tert-amyl methyl ether 19.06
    2,5,8-trioxanonane 39.33
    1-hexene 6.32
    2-isopropoxyethanol 29.48
    2,2,2-trifluoroethanol 15.41
    methyl butyrate 15.21

    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