Benzyl benzoyloxybenzoate

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  • Identifiers

    CAS number
    96682-10-9

    Molecular formula
    C21H16O4

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

  • Odor profile

    Fragrance
    Balsamic 75.4%
    Floral 56.14%
    Herbal 51.03%
    Green 44.6%
    Fruity 43.59%
    Phenolic 37.37%
    Metallic 36.84%
    Sweet 34.44%
    Aromatic 31.72%
    Honey 30.84%

     

    Flavor
    Balsam 74.04%
    Sweet 65.31%
    Herbal 54.83%
    Balsamic 44.76%
    Wintergreen 42.05%
    Strawberry 40.73%
    Faint 39.55%
    Floral 37.11%
    Apricot 36.5%
    Oily 36.47%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    6.87 (neutral)

    Molecular weight
    332.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    475°C

    Flash point

    • 208.11 ˚C est.

  • Synonyms

    • Benzoic acid, 4-(benzoyloxy)-, phenylmethyl ester
    • benzyl benzoyloxybenzoate
    • 96682-10-9
    • Benzyl 4-benzoyloxybenzoate
    • AIK54GD6I2
    • UNII-AIK54GD6I2
    • FIXATEUR BBB
    • DTXSID0072982
    • BENZYL 4-(BENZOYLOXY)BENZOATE
    • SCHEMBL8198304
    • DTXCID1049011
    • NMOYKBFAUKIKMN-UHFFFAOYSA-N
    • STL478600
    • AKOS002258959
    • benzyl 4-[(phenylcarbonyl)oxy]benzoate
    • BENZYL BENZOYLOXYBENZOATE [INCI]
    • Q27273941

  • Applications

    Benzyl benzoyloxybenzoate (CAS 96682-10-9) is primarily used in fragrance-related applications, serving as a fragrance ingredient and fixative in perfumery; it is also evaluated for use in cosmetics and personal care products as a scent component. It may function as a carrier or solvent for fragrance oils in household products and cleaning formulations, contributing to aroma profiles. In industrial manufacturing, it can be considered as an intermediate in fragrance synthesis and as a processing aid or odorant in coatings, inks, and polymer formulations. The use of this compound is typically governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.24
    methanol 10.49
    isopropanol 4.94
    water 0.03
    ethyl acetate 26.05
    n-propanol 8.17
    acetone 22.1
    n-butanol 8.15
    acetonitrile 18.67
    DMF 26.7
    toluene 22.4
    isobutanol 4.66
    1,4-dioxane 38.78
    methyl acetate 29.01
    THF 126.45
    2-butanone 35.65
    n-pentanol 10.15
    sec-butanol 9.78
    n-hexane 0.47
    ethylene glycol 1.69
    NMP 18.95
    cyclohexane 0.7
    DMSO 44.27
    n-butyl acetate 15.31
    n-octanol 6.49
    chloroform 80.21
    n-propyl acetate 16.76
    acetic acid 21.12
    dichloromethane 90.9
    cyclohexanone 36.55
    propylene glycol 3.81
    isopropyl acetate 18.31
    DMAc 75.57
    2-ethoxyethanol 24.26
    isopentanol 8.07
    n-heptane 0.95
    ethyl formate 15.2
    1,2-dichloroethane 62.86
    n-hexanol 7.82
    2-methoxyethanol 29.69
    isobutyl acetate 11.07
    tetrachloromethane 2.4
    n-pentyl acetate 16.01
    transcutol 168.96
    n-heptanol 7.63
    ethylbenzene 13.33
    MIBK 21.56
    2-propoxyethanol 23.87
    tert-butanol 7.33
    MTBE 11.57
    2-butoxyethanol 22.5
    propionic acid 13.72
    o-xylene 11.29
    formic acid 8.84
    diethyl ether 16.44
    m-xylene 9.68
    p-xylene 12.72
    chlorobenzene 21.57
    dimethyl carbonate 18.95
    n-octane 0.68
    formamide 25.1
    cyclopentanone 44.04
    2-pentanone 25.36
    anisole 31.8
    cyclopentyl methyl ether 20.85
    gamma-butyrolactone 54.31
    1-methoxy-2-propanol 22.78
    pyridine 61.33
    3-pentanone 23.86
    furfural 53.19
    n-dodecane 0.86
    diethylene glycol 14.97
    diisopropyl ether 4.45
    tert-amyl alcohol 11.43
    acetylacetone 41.61
    n-hexadecane 0.99
    acetophenone 30.9
    methyl propionate 22.77
    isopentyl acetate 17.0
    trichloroethylene 132.23
    n-nonanol 7.82
    cyclohexanol 9.03
    benzyl alcohol 21.73
    2-ethylhexanol 7.33
    isooctanol 7.67
    dipropyl ether 14.63
    1,2-dichlorobenzene 23.26
    ethyl lactate 12.09
    propylene carbonate 25.56
    n-methylformamide 15.8
    2-pentanol 6.71
    n-pentane 0.34
    1-propoxy-2-propanol 18.63
    1-methoxy-2-propyl acetate 28.63
    2-(2-methoxypropoxy) propanol 37.0
    mesitylene 5.14
    ε-caprolactone 34.84
    p-cymene 6.34
    epichlorohydrin 108.7
    1,1,1-trichloroethane 22.8
    2-aminoethanol 4.98
    morpholine-4-carbaldehyde 34.2
    sulfolane 47.36
    2,2,4-trimethylpentane 0.66
    2-methyltetrahydrofuran 34.67
    n-hexyl acetate 19.09
    isooctane 0.39
    2-(2-butoxyethoxy)ethanol 47.93
    sec-butyl acetate 15.0
    tert-butyl acetate 24.55
    decalin 1.16
    glycerin 7.67
    diglyme 104.02
    acrylic acid 15.52
    isopropyl myristate 11.65
    n-butyric acid 18.58
    acetyl acetate 22.12
    di(2-ethylhexyl) phthalate 10.98
    ethyl propionate 18.54
    nitromethane 56.58
    1,2-diethoxyethane 47.71
    benzonitrile 23.52
    trioctyl phosphate 6.99
    1-bromopropane 20.66
    gamma-valerolactone 61.25
    n-decanol 6.39
    triethyl phosphate 11.71
    4-methyl-2-pentanol 5.36
    propionitrile 18.47
    vinylene carbonate 29.23
    1,1,2-trichlorotrifluoroethane 48.01
    DMS 21.96
    cumene 7.4
    2-octanol 5.19
    2-hexanone 21.72
    octyl acetate 12.55
    limonene 7.41
    1,2-dimethoxyethane 53.79
    ethyl orthosilicate 11.5
    tributyl phosphate 9.52
    diacetone alcohol 28.87
    N,N-dimethylaniline 17.54
    acrylonitrile 27.18
    aniline 18.02
    1,3-propanediol 9.62
    bromobenzene 23.96
    dibromomethane 46.58
    1,1,2,2-tetrachloroethane 88.89
    2-methyl-cyclohexyl acetate 16.96
    tetrabutyl urea 14.14
    diisobutyl methanol 6.83
    2-phenylethanol 17.84
    styrene 16.05
    dioctyl adipate 20.39
    dimethyl sulfate 25.55
    ethyl butyrate 17.95
    methyl lactate 14.74
    butyl lactate 15.77
    diethyl carbonate 13.61
    propanediol butyl ether 17.61
    triethyl orthoformate 15.94
    p-tert-butyltoluene 5.71
    methyl 4-tert-butylbenzoate 30.91
    morpholine 35.6
    tert-butylamine 3.77
    n-dodecanol 5.33
    dimethoxymethane 39.73
    ethylene carbonate 19.7
    cyrene 27.82
    2-ethoxyethyl acetate 31.96
    2-ethylhexyl acetate 12.64
    1,2,4-trichlorobenzene 28.71
    4-methylpyridine 35.66
    dibutyl ether 16.72
    2,6-dimethyl-4-heptanol 6.83
    DEF 28.03
    dimethyl isosorbide 62.73
    tetrachloroethylene 46.55
    eugenol 30.35
    triacetin 34.11
    span 80 23.95
    1,4-butanediol 4.33
    1,1-dichloroethane 28.49
    2-methyl-1-pentanol 12.1
    methyl formate 15.35
    2-methyl-1-butanol 8.27
    n-decane 1.37
    butyronitrile 16.66
    3,7-dimethyl-1-octanol 9.08
    1-chlorooctane 5.96
    1-chlorotetradecane 2.95
    n-nonane 1.04
    undecane 1.06
    tert-butylcyclohexane 1.02
    cyclooctane 0.36
    cyclopentanol 7.76
    tetrahydropyran 30.54
    tert-amyl methyl ether 13.88
    2,5,8-trioxanonane 80.18
    1-hexene 4.45
    2-isopropoxyethanol 17.61
    2,2,2-trifluoroethanol 8.28
    methyl butyrate 21.25

    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