Benzeneacetic acid, (tetrahydro-2-furanyl)methyl ester

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  • Identifiers

    CAS number
    5421-00-1

    Molecular formula
    C13H16O3

    SMILES
    C1CC(OC1)COC(=O)CC2=CC=CC=C2

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Sweet 85.74%
    Fruity 73.51%
    Honey 70.61%
    Floral 70.12%
    Rose 56.8%
    Balsamic 43.58%
    Cocoa 36.73%
    Chocolate 36.26%
    Caramellic 35.04%
    Waxy 32.97%

     

    Flavor
    Sweet 75.02%
    Floral 63.23%
    Rose 51.64%
    Honey 50.62%
    Fruity 45.48%
    Balsam 40.37%
    Waxy 36.69%
    Chocolate 34.22%
    Hyacinth 29.51%
    Tropical 27.78%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    6.22 (neutral)

    Molecular weight
    220.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    320°C

    Flash point

    • 142.71 ˚C est.

  • Synonyms

    • 5421-00-1
    • (Tetrahydrofuryl)methyl phenylacetate
    • oxolan-2-ylmethyl 2-phenylacetate
    • Benzeneacetic acid, (tetrahydrofuranyl)methyl ester
    • C9ALQ59UCQ
    • Tetrahydrofuryl phenylacetate
    • Benzeneacetic acid, (tetrahydro-2-furanyl)methyl ester
    • NSC 6626
    • NSC-6626
    • EINECS 226-534-6
    • AI3-22224
    • DTXSID40863530
    • (TETRAHYDRO-2-FURANYL)METHYL BENZENEACETATE
    • TETRAHYDROFURFURYL PHENYLACETATE
    • UNII-C9ALQ59UCQ
    • tetrahydrofurfuryl phenyl acetate
    • SCHEMBL20269268
    • DTXCID50812130
    • NSC6626
    • Tetrahydro-2-furanylmethyl phenylacetate #
    • NS00043774
    • Phenylacetic acid, 2-tetrahydrofurylmethyl ester
    • Benzeneacetic acid, (tetrahydrofuranyl)methyl ester (9CI)
    • 226-534-6

  • Applications

    Benzeneacetic acid, (tetrahydro-2-furanyl)methyl ester (CAS 5421-00-1) is primarily used as a chemical intermediate in organic synthesis for fragrance-related compounds, serving as a building block for phenylacetate-derived aroma materials; it can also function as a reactive ester in coatings and inks formulations, and as a precursor for specialty polymers and plastics chemistry. In cosmetics and personal care, it may be evaluated as an intermediate for ingredient development and formulation, and in pharmaceutical manufacturing it can be considered as an intermediate under controlled conditions. Additionally, it may participate in broader industrial synthesis routes and be used in adhesive or coating systems depending on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 263.52
    methanol 464.58
    isopropanol 116.27
    water 1.15
    ethyl acetate 215.9
    n-propanol 151.22
    acetone 177.21
    n-butanol 109.2
    acetonitrile 275.01
    DMF 185.1
    toluene 65.32
    isobutanol 81.54
    1,4-dioxane 443.77
    methyl acetate 202.87
    THF 292.51
    2-butanone 153.87
    n-pentanol 92.5
    sec-butanol 85.16
    n-hexane 1.68
    ethylene glycol 105.88
    NMP 98.25
    cyclohexane 6.45
    DMSO 520.2
    n-butyl acetate 93.97
    n-octanol 33.03
    chloroform 938.77
    n-propyl acetate 115.58
    acetic acid 333.89
    dichloromethane 910.19
    cyclohexanone 172.98
    propylene glycol 125.4
    isopropyl acetate 96.03
    DMAc 294.5
    2-ethoxyethanol 259.71
    isopentanol 88.99
    n-heptane 2.58
    ethyl formate 133.26
    1,2-dichloroethane 455.5
    n-hexanol 68.72
    2-methoxyethanol 388.67
    isobutyl acetate 76.21
    tetrachloromethane 30.14
    n-pentyl acetate 41.07
    transcutol 985.77
    n-heptanol 29.14
    ethylbenzene 43.98
    MIBK 79.92
    2-propoxyethanol 186.59
    tert-butanol 118.56
    MTBE 64.17
    2-butoxyethanol 94.0
    propionic acid 158.39
    o-xylene 45.9
    formic acid 171.02
    diethyl ether 97.37
    m-xylene 50.49
    p-xylene 58.45
    chlorobenzene 135.29
    dimethyl carbonate 86.06
    n-octane 1.68
    formamide 269.12
    cyclopentanone 185.47
    2-pentanone 99.99
    anisole 142.66
    cyclopentyl methyl ether 86.67
    gamma-butyrolactone 248.74
    1-methoxy-2-propanol 233.84
    pyridine 315.94
    3-pentanone 86.56
    furfural 316.85
    n-dodecane 2.88
    diethylene glycol 225.16
    diisopropyl ether 20.15
    tert-amyl alcohol 78.68
    acetylacetone 183.7
    n-hexadecane 3.26
    acetophenone 142.95
    methyl propionate 141.36
    isopentyl acetate 89.15
    trichloroethylene 809.42
    n-nonanol 34.11
    cyclohexanol 77.93
    benzyl alcohol 132.61
    2-ethylhexanol 40.74
    isooctanol 27.37
    dipropyl ether 43.8
    1,2-dichlorobenzene 139.88
    ethyl lactate 80.36
    propylene carbonate 163.8
    n-methylformamide 133.4
    2-pentanol 54.56
    n-pentane 1.44
    1-propoxy-2-propanol 110.47
    1-methoxy-2-propyl acetate 125.13
    2-(2-methoxypropoxy) propanol 147.33
    mesitylene 29.78
    ε-caprolactone 159.87
    p-cymene 27.56
    epichlorohydrin 416.63
    1,1,1-trichloroethane 209.82
    2-aminoethanol 175.47
    morpholine-4-carbaldehyde 253.69
    sulfolane 234.53
    2,2,4-trimethylpentane 2.69
    2-methyltetrahydrofuran 140.19
    n-hexyl acetate 65.14
    isooctane 2.24
    2-(2-butoxyethoxy)ethanol 201.87
    sec-butyl acetate 75.0
    tert-butyl acetate 85.27
    decalin 6.35
    glycerin 179.06
    diglyme 394.55
    acrylic acid 160.38
    isopropyl myristate 35.06
    n-butyric acid 189.56
    acetyl acetate 150.32
    di(2-ethylhexyl) phthalate 47.2
    ethyl propionate 100.26
    nitromethane 530.6
    1,2-diethoxyethane 158.38
    benzonitrile 147.41
    trioctyl phosphate 26.15
    1-bromopropane 132.16
    gamma-valerolactone 280.12
    n-decanol 27.5
    triethyl phosphate 51.89
    4-methyl-2-pentanol 38.66
    propionitrile 157.83
    vinylene carbonate 182.77
    1,1,2-trichlorotrifluoroethane 300.23
    DMS 101.89
    cumene 31.71
    2-octanol 17.68
    2-hexanone 93.91
    octyl acetate 41.06
    limonene 32.33
    1,2-dimethoxyethane 334.12
    ethyl orthosilicate 46.45
    tributyl phosphate 37.3
    diacetone alcohol 115.32
    N,N-dimethylaniline 83.41
    acrylonitrile 233.82
    aniline 113.52
    1,3-propanediol 208.0
    bromobenzene 143.9
    dibromomethane 447.97
    1,1,2,2-tetrachloroethane 599.45
    2-methyl-cyclohexyl acetate 73.4
    tetrabutyl urea 49.63
    diisobutyl methanol 27.62
    2-phenylethanol 91.39
    styrene 64.41
    dioctyl adipate 66.35
    dimethyl sulfate 122.01
    ethyl butyrate 85.83
    methyl lactate 101.86
    butyl lactate 55.38
    diethyl carbonate 77.0
    propanediol butyl ether 103.96
    triethyl orthoformate 64.41
    p-tert-butyltoluene 23.55
    methyl 4-tert-butylbenzoate 96.95
    morpholine 414.99
    tert-butylamine 51.57
    n-dodecanol 22.51
    dimethoxymethane 210.84
    ethylene carbonate 148.79
    cyrene 114.86
    2-ethoxyethyl acetate 97.08
    2-ethylhexyl acetate 63.62
    1,2,4-trichlorobenzene 159.7
    4-methylpyridine 182.65
    dibutyl ether 43.67
    2,6-dimethyl-4-heptanol 27.62
    DEF 124.59
    dimethyl isosorbide 190.66
    tetrachloroethylene 307.29
    eugenol 108.11
    triacetin 120.86
    span 80 95.71
    1,4-butanediol 92.92
    1,1-dichloroethane 315.61
    2-methyl-1-pentanol 79.09
    methyl formate 119.61
    2-methyl-1-butanol 69.19
    n-decane 3.86
    butyronitrile 123.34
    3,7-dimethyl-1-octanol 43.05
    1-chlorooctane 21.66
    1-chlorotetradecane 11.57
    n-nonane 3.01
    undecane 3.22
    tert-butylcyclohexane 5.07
    cyclooctane 2.25
    cyclopentanol 73.94
    tetrahydropyran 199.83
    tert-amyl methyl ether 46.95
    2,5,8-trioxanonane 297.83
    1-hexene 16.52
    2-isopropoxyethanol 147.19
    2,2,2-trifluoroethanol 111.27
    methyl butyrate 132.74

    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