1,3-Bis(benzoyloxy)benzene

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  • Identifiers

    CAS number
    94-01-9

    Molecular formula
    C20H14O4

    SMILES
    C1=CC=C(C=C1)C(=O)OC2=CC(=CC=C2)OC(=O)C3=CC=CC=C3

  • Odor profile

    Fragrance
    Balsamic 67.29%
    Floral 58.23%
    Green 50.65%
    Phenolic 45.15%
    Fruity 43.68%
    Metallic 38.24%
    Herbal 37.68%
    Honey 32.82%
    Aromatic 30.18%
    Rose 29.25%

     

    Flavor
    Balsam 53.8%
    Bitter 43.77%
    Sweet 34.15%
    Faint 33.9%
    Herbal 32.89%
    Wintergreen 31.97%
    Balsamic 31.41%
    Honey 31.25%
    Odorless 29.0%
    Powdery 26.54%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    6.98 (neutral)

    Molecular weight
    318.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    457°C

    Flash point

    • 200.61 ˚C est.

  • Synonyms

    • 1,3-Dibenzoyloxybenzene
    • Resorcinol dibenzoate
    • 94-01-9
    • 1,3-Phenylene dibenzoate
    • m-Phenylene dibenzoate
    • 1,3-Benzenediol, dibenzoate
    • Resorcinol, dibenzoate
    • 1,3-Bis(benzoyloxy)benzene
    • (3-benzoyloxyphenyl) benzoate
    • 1,3-Benzenediol, 1,3-dibenzoate
    • 1,3-Phenylenedibenzoate
    • TO6NXP18UZ
    • EINECS 202-294-8
    • NSC 33405
    • 3-(Benzoyloxy)phenyl benzoate
    • BRN 2059467
    • AI3-00846
    • NSC-4906
    • NSC-33405
    • DTXSID30883282
    • dibenzoyl resorcinol
    • MFCD00016576
    • UNII-TO6NXP18UZ
    • Oprea1_087187
    • Oprea1_857675
    • SCHEMBL1785471
    • 1 pound not3-Dibenzoyloxybenzene
    • 3-(Benzoyloxy)phenyl benzoate #
    • NSC4906
    • DTXCID201022825
    • NSC33405
    • AKOS003646463
    • FD69906
    • CS-0128942
    • D5207
    • NS00041265
    • 1,3-Phenylenedibenzoate;Resorcinol dibenzoate
    • D90376
    • AH-357/02159001
    • SR-01000393853
    • SR-01000393853-1

  • Applications

    1,3-Bis(benzoyloxy)benzene (CAS 94-01-9) is a diaryl ester derived from resorcinol that is commonly used as a protecting group for dihydroxybenzene functionalities in organic synthesis. It serves as a versatile building block for the preparation of substituted benzene derivatives, enabling selective deprotection to reveal the dihydroxy groups. In polymer and coating chemistry, it can function as a protected dihydroxy unit that can later be deprotected to furnish dihydroxy groups on the benzene ring (resorcinol-type) in specialty polymers and resins. In pharmaceutical or agrochemical research, it is often evaluated as an intermediate in multi-step synthetic routes that require temporary masking of phenolic OH groups, allowing subsequent functionalization while minimizing side reactions.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.9
    methanol 10.16
    isopropanol 7.38
    water 0.02
    ethyl acetate 85.33
    n-propanol 12.47
    acetone 157.39
    n-butanol 11.08
    acetonitrile 66.1
    DMF 254.74
    toluene 62.78
    isobutanol 8.16
    1,4-dioxane 111.08
    methyl acetate 106.36
    THF 431.89
    2-butanone 164.36
    n-pentanol 11.99
    sec-butanol 14.68
    n-hexane 1.11
    ethylene glycol 1.91
    NMP 217.77
    cyclohexane 2.07
    DMSO 197.26
    n-butyl acetate 58.01
    n-octanol 8.88
    chloroform 268.43
    n-propyl acetate 52.85
    acetic acid 42.74
    dichloromethane 315.0
    cyclohexanone 220.75
    propylene glycol 4.69
    isopropyl acetate 48.98
    DMAc 373.23
    2-ethoxyethanol 31.33
    isopentanol 11.25
    n-heptane 1.46
    ethyl formate 52.14
    1,2-dichloroethane 246.89
    n-hexanol 11.36
    2-methoxyethanol 53.07
    isobutyl acetate 29.62
    tetrachloromethane 6.88
    n-pentyl acetate 34.22
    transcutol 163.8
    n-heptanol 9.28
    ethylbenzene 26.16
    MIBK 49.29
    2-propoxyethanol 38.69
    tert-butanol 11.21
    MTBE 25.77
    2-butoxyethanol 28.1
    propionic acid 36.95
    o-xylene 25.89
    formic acid 12.46
    diethyl ether 39.38
    m-xylene 21.92
    p-xylene 32.08
    chlorobenzene 97.64
    dimethyl carbonate 61.03
    n-octane 1.09
    formamide 51.52
    cyclopentanone 328.01
    2-pentanone 103.15
    anisole 72.61
    cyclopentyl methyl ether 82.94
    gamma-butyrolactone 313.97
    1-methoxy-2-propanol 42.99
    pyridine 251.28
    3-pentanone 94.42
    furfural 223.38
    n-dodecane 1.51
    diethylene glycol 20.87
    diisopropyl ether 8.76
    tert-amyl alcohol 17.08
    acetylacetone 147.3
    n-hexadecane 1.82
    acetophenone 83.01
    methyl propionate 92.76
    isopentyl acetate 47.31
    trichloroethylene 492.53
    n-nonanol 10.16
    cyclohexanol 22.23
    benzyl alcohol 39.59
    2-ethylhexanol 12.34
    isooctanol 8.99
    dipropyl ether 26.55
    1,2-dichlorobenzene 80.34
    ethyl lactate 28.3
    propylene carbonate 127.94
    n-methylformamide 76.43
    2-pentanol 9.21
    n-pentane 0.66
    1-propoxy-2-propanol 33.88
    1-methoxy-2-propyl acetate 72.15
    2-(2-methoxypropoxy) propanol 48.51
    mesitylene 10.88
    ε-caprolactone 157.63
    p-cymene 12.79
    epichlorohydrin 419.81
    1,1,1-trichloroethane 94.43
    2-aminoethanol 5.64
    morpholine-4-carbaldehyde 159.81
    sulfolane 311.52
    2,2,4-trimethylpentane 1.26
    2-methyltetrahydrofuran 152.43
    n-hexyl acetate 41.41
    isooctane 0.74
    2-(2-butoxyethoxy)ethanol 56.01
    sec-butyl acetate 38.22
    tert-butyl acetate 52.38
    decalin 2.84
    glycerin 9.51
    diglyme 139.44
    acrylic acid 41.76
    isopropyl myristate 20.97
    n-butyric acid 47.17
    acetyl acetate 63.13
    di(2-ethylhexyl) phthalate 19.94
    ethyl propionate 55.6
    nitromethane 186.99
    1,2-diethoxyethane 61.5
    benzonitrile 72.33
    trioctyl phosphate 13.28
    1-bromopropane 74.74
    gamma-valerolactone 288.22
    n-decanol 8.33
    triethyl phosphate 30.23
    4-methyl-2-pentanol 7.27
    propionitrile 53.51
    vinylene carbonate 116.28
    1,1,2-trichlorotrifluoroethane 123.21
    DMS 63.73
    cumene 13.83
    2-octanol 7.45
    2-hexanone 63.0
    octyl acetate 24.01
    limonene 16.9
    1,2-dimethoxyethane 106.06
    ethyl orthosilicate 26.25
    tributyl phosphate 19.41
    diacetone alcohol 55.73
    N,N-dimethylaniline 36.79
    acrylonitrile 89.82
    aniline 52.34
    1,3-propanediol 11.64
    bromobenzene 104.63
    dibromomethane 160.88
    1,1,2,2-tetrachloroethane 301.39
    2-methyl-cyclohexyl acetate 38.98
    tetrabutyl urea 29.14
    diisobutyl methanol 9.89
    2-phenylethanol 33.41
    styrene 39.13
    dioctyl adipate 39.28
    dimethyl sulfate 105.13
    ethyl butyrate 52.05
    methyl lactate 40.8
    butyl lactate 29.04
    diethyl carbonate 36.92
    propanediol butyl ether 23.31
    triethyl orthoformate 38.57
    p-tert-butyltoluene 10.99
    methyl 4-tert-butylbenzoate 52.31
    morpholine 124.85
    tert-butylamine 5.8
    n-dodecanol 7.17
    dimethoxymethane 122.62
    ethylene carbonate 83.34
    cyrene 55.34
    2-ethoxyethyl acetate 58.07
    2-ethylhexyl acetate 37.61
    1,2,4-trichlorobenzene 100.06
    4-methylpyridine 174.42
    dibutyl ether 28.38
    2,6-dimethyl-4-heptanol 9.89
    DEF 133.46
    dimethyl isosorbide 103.12
    tetrachloroethylene 136.65
    eugenol 46.2
    triacetin 64.23
    span 80 34.32
    1,4-butanediol 4.68
    1,1-dichloroethane 130.12
    2-methyl-1-pentanol 15.01
    methyl formate 64.41
    2-methyl-1-butanol 12.71
    n-decane 2.24
    butyronitrile 46.99
    3,7-dimethyl-1-octanol 12.05
    1-chlorooctane 11.4
    1-chlorotetradecane 5.59
    n-nonane 1.82
    undecane 1.78
    tert-butylcyclohexane 2.15
    cyclooctane 0.73
    cyclopentanol 30.78
    tetrahydropyran 113.83
    tert-amyl methyl ether 30.46
    2,5,8-trioxanonane 98.66
    1-hexene 10.15
    2-isopropoxyethanol 23.09
    2,2,2-trifluoroethanol 18.51
    methyl butyrate 71.94

    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