3-Furancarboxylic acid, 5-(phenylmethyl)-, methyl ester

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  • Identifiers

    CAS number
    20416-08-4

    Molecular formula
    C13H12O3

    SMILES
    COC(=O)C1=COC(=C1)CC2=CC=CC=C2

    Safety labels

  • Odor profile

    Fragrance
    Fruity 76.03%
    Floral 66.52%
    Sweet 62.16%
    Honey 44.84%
    Balsamic 40.91%
    Spicy 37.21%
    Green 33.82%
    Cherry 33.75%
    Rose 32.61%
    Powdery 32.13%

     

    Flavor
    Sweet 68.35%
    Fruity 55.66%
    Floral 54.84%
    Balsam 53.96%
    Herbal 42.73%
    Honey 36.51%
    Oily 33.41%
    Waxy 32.82%
    Rose 32.07%
    Chocolate 31.53%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.61 (neutral)

    Molecular weight
    216.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    319°C

    Flash point

    • 148.53 ˚C est.

  • Synonyms

    • 20416-08-4
    • 3-Furancarboxylic acid, 5-(phenylmethyl)-, methyl ester
    • EINECS 243-801-2
    • DTXSID1066607
    • RefChem:502110
    • DTXCID3036286
    • Methyl 5-benzyl-3-furoate
    • methyl 5-benzylfuran-3-carboxylate
    • DGEHQARARXBTFY-UHFFFAOYSA-N
    • DB-320025
    • NS00026622
    • 20416-08-4

  • Applications

    3-Furancarboxylic acid, 5-(phenylmethyl)-, methyl ester (CAS 20416-08-4) is primarily used as an organic synthesis intermediate, serving as a building block for furan-based and aromatic derivatives. In fragrance and flavor applications, it may act as a fragrance precursor or odor note for furan-containing aroma compounds; in cosmetics and personal care, it can function as a fragrance-related ingredient within formulations. In the plastics and polymer sector, it is used as a starting material to prepare monomers or additives for coatings and plastics based on furan chemistry; in coatings and inks, it may be used as a constituent for compounds used in surface coatings and printing formulations. Use is subject to local regulations and handling requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 143.5
    methanol 188.15
    isopropanol 76.91
    water 0.04
    ethyl acetate 237.02
    n-propanol 98.85
    acetone 157.03
    n-butanol 81.07
    acetonitrile 179.41
    DMF 250.02
    toluene 163.6
    isobutanol 58.03
    1,4-dioxane 416.03
    methyl acetate 225.64
    THF 448.71
    2-butanone 220.4
    n-pentanol 67.4
    sec-butanol 74.74
    n-hexane 0.65
    ethylene glycol 58.72
    NMP 119.09
    cyclohexane 2.46
    DMSO 405.63
    n-butyl acetate 65.77
    n-octanol 15.68
    chloroform 547.1
    n-propyl acetate 87.37
    acetic acid 101.78
    dichloromethane 560.36
    cyclohexanone 166.94
    propylene glycol 123.1
    isopropyl acetate 90.75
    DMAc 416.17
    2-ethoxyethanol 247.06
    isopentanol 74.56
    n-heptane 1.02
    ethyl formate 85.55
    1,2-dichloroethane 363.09
    n-hexanol 46.25
    2-methoxyethanol 453.08
    isobutyl acetate 59.82
    tetrachloromethane 15.0
    n-pentyl acetate 29.08
    transcutol 730.83
    n-heptanol 18.69
    ethylbenzene 49.51
    MIBK 87.0
    2-propoxyethanol 158.64
    tert-butanol 105.06
    MTBE 94.27
    2-butoxyethanol 65.92
    propionic acid 88.08
    o-xylene 54.1
    formic acid 60.52
    diethyl ether 105.27
    m-xylene 58.26
    p-xylene 52.31
    chlorobenzene 118.74
    dimethyl carbonate 99.24
    n-octane 0.6
    formamide 166.35
    cyclopentanone 205.29
    2-pentanone 125.57
    anisole 163.88
    cyclopentyl methyl ether 128.48
    gamma-butyrolactone 233.25
    1-methoxy-2-propanol 279.29
    pyridine 366.64
    3-pentanone 107.09
    furfural 250.74
    n-dodecane 1.04
    diethylene glycol 176.41
    diisopropyl ether 20.05
    tert-amyl alcohol 88.59
    acetylacetone 190.09
    n-hexadecane 1.25
    acetophenone 121.1
    methyl propionate 193.29
    isopentyl acetate 68.98
    trichloroethylene 716.47
    n-nonanol 16.74
    cyclohexanol 70.0
    benzyl alcohol 135.88
    2-ethylhexanol 30.04
    isooctanol 19.11
    dipropyl ether 33.83
    1,2-dichlorobenzene 91.49
    ethyl lactate 55.48
    propylene carbonate 111.33
    n-methylformamide 152.15
    2-pentanol 47.17
    n-pentane 0.57
    1-propoxy-2-propanol 89.5
    1-methoxy-2-propyl acetate 115.39
    2-(2-methoxypropoxy) propanol 110.29
    mesitylene 26.0
    ε-caprolactone 138.02
    p-cymene 19.66
    epichlorohydrin 533.7
    1,1,1-trichloroethane 161.11
    2-aminoethanol 119.44
    morpholine-4-carbaldehyde 247.47
    sulfolane 226.09
    2,2,4-trimethylpentane 2.29
    2-methyltetrahydrofuran 216.89
    n-hexyl acetate 45.67
    isooctane 1.58
    2-(2-butoxyethoxy)ethanol 143.67
    sec-butyl acetate 65.7
    tert-butyl acetate 96.86
    decalin 3.75
    glycerin 166.81
    diglyme 292.67
    acrylic acid 87.24
    isopropyl myristate 21.89
    n-butyric acid 107.75
    acetyl acetate 103.64
    di(2-ethylhexyl) phthalate 29.0
    ethyl propionate 86.18
    nitromethane 283.08
    1,2-diethoxyethane 130.59
    benzonitrile 116.95
    trioctyl phosphate 15.22
    1-bromopropane 106.85
    gamma-valerolactone 275.44
    n-decanol 13.48
    triethyl phosphate 34.41
    4-methyl-2-pentanol 31.95
    propionitrile 122.37
    vinylene carbonate 109.31
    1,1,2-trichlorotrifluoroethane 265.61
    DMS 80.75
    cumene 27.47
    2-octanol 11.3
    2-hexanone 83.85
    octyl acetate 26.16
    limonene 25.08
    1,2-dimethoxyethane 277.45
    ethyl orthosilicate 33.13
    tributyl phosphate 22.41
    diacetone alcohol 138.47
    N,N-dimethylaniline 84.01
    acrylonitrile 189.72
    aniline 197.63
    1,3-propanediol 174.65
    bromobenzene 127.24
    dibromomethane 278.2
    1,1,2,2-tetrachloroethane 458.77
    2-methyl-cyclohexyl acetate 52.91
    tetrabutyl urea 33.31
    diisobutyl methanol 20.05
    2-phenylethanol 88.18
    styrene 76.86
    dioctyl adipate 42.1
    dimethyl sulfate 129.82
    ethyl butyrate 60.66
    methyl lactate 96.48
    butyl lactate 36.35
    diethyl carbonate 49.99
    propanediol butyl ether 68.09
    triethyl orthoformate 44.91
    p-tert-butyltoluene 18.94
    methyl 4-tert-butylbenzoate 72.79
    morpholine 470.28
    tert-butylamine 42.88
    n-dodecanol 11.05
    dimethoxymethane 307.63
    ethylene carbonate 83.8
    cyrene 98.69
    2-ethoxyethyl acetate 82.0
    2-ethylhexyl acetate 49.68
    1,2,4-trichlorobenzene 125.68
    4-methylpyridine 277.78
    dibutyl ether 28.3
    2,6-dimethyl-4-heptanol 20.05
    DEF 147.54
    dimethyl isosorbide 155.84
    tetrachloroethylene 205.16
    eugenol 78.92
    triacetin 74.34
    span 80 58.9
    1,4-butanediol 61.69
    1,1-dichloroethane 247.61
    2-methyl-1-pentanol 67.77
    methyl formate 110.62
    2-methyl-1-butanol 66.16
    n-decane 1.39
    butyronitrile 100.1
    3,7-dimethyl-1-octanol 27.12
    1-chlorooctane 11.54
    1-chlorotetradecane 5.56
    n-nonane 1.09
    undecane 1.18
    tert-butylcyclohexane 3.6
    cyclooctane 0.91
    cyclopentanol 63.4
    tetrahydropyran 218.8
    tert-amyl methyl ether 73.49
    2,5,8-trioxanonane 208.62
    1-hexene 10.61
    2-isopropoxyethanol 137.89
    2,2,2-trifluoroethanol 37.82
    methyl butyrate 96.95

    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