Guaiacyl phenylacetate

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  • Identifiers

    CAS number
    4112-89-4

    Molecular formula
    C15H14O3

    SMILES
    COC1=CC=CC=C1OC(=O)CC2=CC=CC=C2

  • Odor profile

    Fragrance
    Sweet 69.14%
    Honey 68.32%
    Balsamic 67.0%
    Floral 66.26%
    Spicy 60.63%
    Phenolic 54.93%
    Powdery 52.28%
    Vanilla 46.32%
    Woody 44.12%
    Aromatic 38.36%

     

    Flavor
    Sweet 90.28%
    Floral 64.8%
    Balsam 55.87%
    Honey 54.35%
    Chocolate 38.16%
    Rose 38.06%
    Powdery 37.57%
    Balsamic 36.1%
    Flower 34.01%
    Spice 33.22%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.73 (neutral)

    Molecular weight
    242.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 32 °C

    Boiling point

    • 150.00 °C. @ 0.40 mm Hg

    Flash point

    • 152.81 ˚C est.

    Solubility expt.

    • insoluble in water
    • very soluble (in ethanol)

  • Synonyms

    • Guaiacyl phenylacetate
    • 4112-89-4
    • FEMA 2535
    • Guaiacol phenylacetate
    • 2-METHOXYPHENYL PHENYLACETATE
    • Benzeneacetic acid, 2-methoxyphenyl ester
    • (2-methoxyphenyl) 2-phenylacetate
    • Guaiacyl phenyl acetate
    • Guaicyl phenylacetate
    • FEMA No. 2535
    • Methylcatechol acetate, o-
    • Acetic acid, phenyl-, O-methoxyphenyl ester
    • O-Methoxyphenyl phenylacetate
    • Methoxyphenyl phenylacetate, o-
    • LLO759386W
    • EINECS 223-898-8
    • 2-methoxyphenyl 2-phenylacetate
    • DTXSID1063306
    • GUAIACOL PHENYLACETATE [MI]
    • GUAIACYL PHENYLACETATE [FHFI]
    • GUAIACOL PHENYLACETATE [WHO-DD]
    • Gujaphenyl
    • Gunyl
    • UNII-LLO759386W
    • O-Methylcatechol acetate
    • BENZENEACETIC ACID,2-METHOXYPHENYL ESTER
    • 2-Methoxyphenol phenylacetate
    • SCHEMBL1171372
    • 2-Methoxyphenyl phenylacetate #
    • DTXCID9039864
    • CHEBI:173746
    • EAA11289
    • Guaiacyl phenylacetate, >=98%, FG
    • AS-75732
    • NS00012508
    • D93425
    • Q27283059
    • 223-898-8

  • Applications

    Guaiacyl phenylacetate (CAS 4112-89-4) is an aromatic ester derived from guaiacol that is primarily employed as a model substrate in lignin-degradation studies to evaluate the activity of microbial esterases, laccases and lignin peroxidases, as an analytical standard in GC-MS and UV-Vis methods for monitoring lignin ester cleavage, as a reference compound in research on pyrolysis, hydrogenolysis and metal-catalyzed depolymerization aimed at upgrading biomass to high-value chemicals, and also as an intermediate in pharmaceutical synthesis, an antioxidant additive for polymers and a fragrance ingredient imparting smoky-vanillin notes in perfumery.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 98.82
    methanol 137.79
    isopropanol 45.43
    water 0.11
    ethyl acetate 372.75
    n-propanol 69.45
    acetone 359.08
    n-butanol 53.51
    acetonitrile 420.83
    DMF 373.11
    toluene 114.95
    isobutanol 39.38
    1,4-dioxane 457.92
    methyl acetate 345.84
    THF 669.21
    2-butanone 274.95
    n-pentanol 47.34
    sec-butanol 47.15
    n-hexane 5.05
    ethylene glycol 35.4
    NMP 208.87
    cyclohexane 17.97
    DMSO 781.6
    n-butyl acetate 136.71
    n-octanol 23.95
    chloroform 1008.42
    n-propyl acetate 147.16
    acetic acid 210.85
    dichloromethane 1379.63
    cyclohexanone 299.69
    propylene glycol 38.59
    isopropyl acetate 129.67
    DMAc 397.21
    2-ethoxyethanol 150.62
    isopentanol 48.12
    n-heptane 6.99
    ethyl formate 162.11
    1,2-dichloroethane 1018.75
    n-hexanol 46.91
    2-methoxyethanol 261.74
    isobutyl acetate 82.89
    tetrachloromethane 39.43
    n-pentyl acetate 55.78
    transcutol 559.66
    n-heptanol 23.26
    ethylbenzene 58.76
    MIBK 99.58
    2-propoxyethanol 133.06
    tert-butanol 89.51
    MTBE 91.81
    2-butoxyethanol 67.51
    propionic acid 115.95
    o-xylene 55.68
    formic acid 66.19
    diethyl ether 192.76
    m-xylene 54.67
    p-xylene 68.31
    chlorobenzene 215.55
    dimethyl carbonate 164.5
    n-octane 3.83
    formamide 209.05
    cyclopentanone 433.32
    2-pentanone 189.51
    anisole 165.43
    cyclopentyl methyl ether 163.67
    gamma-butyrolactone 538.91
    1-methoxy-2-propanol 153.31
    pyridine 438.68
    3-pentanone 178.94
    furfural 398.16
    n-dodecane 4.54
    diethylene glycol 127.69
    diisopropyl ether 34.71
    tert-amyl alcohol 63.08
    acetylacetone 319.49
    n-hexadecane 5.27
    acetophenone 147.74
    methyl propionate 247.49
    isopentyl acetate 110.57
    trichloroethylene 1330.57
    n-nonanol 25.72
    cyclohexanol 69.68
    benzyl alcohol 98.17
    2-ethylhexanol 37.99
    isooctanol 22.85
    dipropyl ether 71.53
    1,2-dichlorobenzene 191.36
    ethyl lactate 65.46
    propylene carbonate 232.28
    n-methylformamide 180.07
    2-pentanol 33.28
    n-pentane 3.36
    1-propoxy-2-propanol 84.96
    1-methoxy-2-propyl acetate 151.62
    2-(2-methoxypropoxy) propanol 104.5
    mesitylene 32.76
    ε-caprolactone 225.02
    p-cymene 32.45
    epichlorohydrin 811.53
    1,1,1-trichloroethane 392.35
    2-aminoethanol 59.36
    morpholine-4-carbaldehyde 275.62
    sulfolane 524.09
    2,2,4-trimethylpentane 4.53
    2-methyltetrahydrofuran 249.79
    n-hexyl acetate 77.79
    isooctane 3.47
    2-(2-butoxyethoxy)ethanol 129.14
    sec-butyl acetate 94.71
    tert-butyl acetate 127.46
    decalin 11.75
    glycerin 69.33
    diglyme 325.6
    acrylic acid 124.4
    isopropyl myristate 41.07
    n-butyric acid 140.45
    acetyl acetate 238.3
    di(2-ethylhexyl) phthalate 39.85
    ethyl propionate 143.63
    nitromethane 660.52
    1,2-diethoxyethane 179.09
    benzonitrile 146.48
    trioctyl phosphate 25.81
    1-bromopropane 258.29
    gamma-valerolactone 391.0
    n-decanol 21.35
    triethyl phosphate 66.81
    4-methyl-2-pentanol 25.24
    propionitrile 202.83
    vinylene carbonate 230.92
    1,1,2-trichlorotrifluoroethane 298.03
    DMS 147.02
    cumene 34.73
    2-octanol 16.23
    2-hexanone 120.06
    octyl acetate 47.06
    limonene 41.82
    1,2-dimethoxyethane 322.32
    ethyl orthosilicate 58.33
    tributyl phosphate 38.78
    diacetone alcohol 128.07
    N,N-dimethylaniline 82.66
    acrylonitrile 307.38
    aniline 122.31
    1,3-propanediol 87.55
    bromobenzene 245.07
    dibromomethane 733.64
    1,1,2,2-tetrachloroethane 890.2
    2-methyl-cyclohexyl acetate 81.6
    tetrabutyl urea 51.78
    diisobutyl methanol 28.78
    2-phenylethanol 82.77
    styrene 89.58
    dioctyl adipate 75.55
    dimethyl sulfate 230.22
    ethyl butyrate 119.73
    methyl lactate 92.18
    butyl lactate 49.45
    diethyl carbonate 103.34
    propanediol butyl ether 51.7
    triethyl orthoformate 81.75
    p-tert-butyltoluene 30.38
    methyl 4-tert-butylbenzoate 99.29
    morpholine 421.99
    tert-butylamine 41.79
    n-dodecanol 18.53
    dimethoxymethane 353.29
    ethylene carbonate 187.86
    cyrene 104.7
    2-ethoxyethyl acetate 112.05
    2-ethylhexyl acetate 85.92
    1,2,4-trichlorobenzene 213.45
    4-methylpyridine 249.57
    dibutyl ether 59.62
    2,6-dimethyl-4-heptanol 28.78
    DEF 195.6
    dimethyl isosorbide 197.67
    tetrachloroethylene 442.47
    eugenol 92.11
    triacetin 124.12
    span 80 63.94
    1,4-butanediol 32.27
    1,1-dichloroethane 548.31
    2-methyl-1-pentanol 49.51
    methyl formate 192.24
    2-methyl-1-butanol 42.58
    n-decane 6.2
    butyronitrile 147.24
    3,7-dimethyl-1-octanol 33.48
    1-chlorooctane 28.2
    1-chlorotetradecane 14.58
    n-nonane 5.29
    undecane 5.17
    tert-butylcyclohexane 9.17
    cyclooctane 4.87
    cyclopentanol 75.44
    tetrahydropyran 327.12
    tert-amyl methyl ether 71.09
    2,5,8-trioxanonane 230.2
    1-hexene 31.17
    2-isopropoxyethanol 96.26
    2,2,2-trifluoroethanol 83.06
    methyl butyrate 176.53

    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