1,3-Benzodioxol-5-ylmethyl phenylacetate

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  • Identifiers

    CAS number
    5457-86-3

    Molecular formula
    C16H14O4

    SMILES
    C1OC2=C(O1)C=C(C=C2)COC(=O)CC3=CC=CC=C3

    Safety labels

  • Odor profile

    Fragrance
    Floral 69.34%
    Sweet 64.09%
    Honey 61.08%
    Balsamic 60.28%
    Spicy 49.67%
    Powdery 44.57%
    Rose 42.87%
    Aromatic 32.88%
    Cinnamon 31.25%
    Fruity 31.19%

     

    Flavor
    Sweet 80.3%
    Floral 66.08%
    Balsam 60.78%
    Bitter 46.59%
    Honey 41.88%
    Herbal 39.2%
    Powdery 36.0%
    Balsamic 35.97%
    Flower 35.96%
    Fruity 35.94%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.01 (neutral)

    Molecular weight
    270.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    384°C

    Flash point

    • 171.52 ˚C est.

  • Synonyms

    • 1,3-Benzodioxol-5-ylmethyl phenylacetate
    • 5457-86-3
    • NSC23939
    • EINECS 226-719-1
    • DTXSID50202996
    • DJSPWYDFRGZDHB-UHFFFAOYSA-N
    • NSC 23939
    • NSC-23939
    • NS00033133
    • (2H-1,3-Benzodioxol-5-yl)methyl phenylacetate
    • 5457-86-3

  • Applications

    1,3-Benzodioxol-5-ylmethyl phenylacetate (CAS 5457-86-3) is primarily used as a fragrance ingredient and as an intermediate in the synthesis of aroma compounds. In perfumery and cosmetics, it may function as an odorant or contribute to specific scent profiles; in flavor applications it can be evaluated for use as an aroma constituent under controlled formulations. It can also serve as a scent additive in household products such as cleaners and air fresheners, and it may be involved as an intermediate in industrial manufacturing for aroma chemistry or related specialties. In coatings/inks and in certain polymers/plastics formulations, it may be used as a fragrance-related additive where odor control or scent release is desired. Usage is formulation-specific and subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 45.65
    methanol 70.54
    isopropanol 41.16
    water 0.34
    ethyl acetate 73.87
    n-propanol 39.19
    acetone 77.39
    n-butanol 29.18
    acetonitrile 128.04
    DMF 86.13
    toluene 8.28
    isobutanol 24.93
    1,4-dioxane 168.32
    methyl acetate 93.14
    THF 180.58
    2-butanone 71.84
    n-pentanol 36.22
    sec-butanol 35.13
    n-hexane 0.24
    ethylene glycol 43.46
    NMP 19.03
    cyclohexane 0.45
    DMSO 255.13
    n-butyl acetate 26.1
    n-octanol 14.99
    chloroform 144.45
    n-propyl acetate 44.26
    acetic acid 86.99
    dichloromethane 155.19
    cyclohexanone 45.12
    propylene glycol 52.31
    isopropyl acetate 39.34
    DMAc 169.33
    2-ethoxyethanol 183.35
    isopentanol 29.52
    n-heptane 0.86
    ethyl formate 40.63
    1,2-dichloroethane 85.82
    n-hexanol 23.43
    2-methoxyethanol 212.35
    isobutyl acetate 31.17
    tetrachloromethane 4.37
    n-pentyl acetate 16.93
    transcutol 385.8
    n-heptanol 14.09
    ethylbenzene 8.53
    MIBK 38.48
    2-propoxyethanol 105.61
    tert-butanol 51.8
    MTBE 24.31
    2-butoxyethanol 47.93
    propionic acid 49.09
    o-xylene 6.68
    formic acid 57.39
    diethyl ether 32.02
    m-xylene 6.29
    p-xylene 11.56
    chlorobenzene 17.95
    dimethyl carbonate 51.25
    n-octane 0.79
    formamide 144.85
    cyclopentanone 54.51
    2-pentanone 45.48
    anisole 48.96
    cyclopentyl methyl ether 25.21
    gamma-butyrolactone 84.17
    1-methoxy-2-propanol 152.79
    pyridine 70.7
    3-pentanone 36.93
    furfural 79.02
    n-dodecane 1.53
    diethylene glycol 132.92
    diisopropyl ether 7.87
    tert-amyl alcohol 37.98
    acetylacetone 90.13
    n-hexadecane 1.69
    acetophenone 45.56
    methyl propionate 59.15
    isopentyl acetate 28.87
    trichloroethylene 161.02
    n-nonanol 16.55
    cyclohexanol 19.75
    benzyl alcohol 44.85
    2-ethylhexanol 14.93
    isooctanol 14.18
    dipropyl ether 20.22
    1,2-dichlorobenzene 23.23
    ethyl lactate 39.13
    propylene carbonate 43.15
    n-methylformamide 60.79
    2-pentanol 21.3
    n-pentane 0.18
    1-propoxy-2-propanol 64.1
    1-methoxy-2-propyl acetate 57.08
    2-(2-methoxypropoxy) propanol 74.4
    mesitylene 4.91
    ε-caprolactone 42.04
    p-cymene 7.94
    epichlorohydrin 161.46
    1,1,1-trichloroethane 36.7
    2-aminoethanol 56.23
    morpholine-4-carbaldehyde 103.22
    sulfolane 70.79
    2,2,4-trimethylpentane 0.54
    2-methyltetrahydrofuran 48.41
    n-hexyl acetate 26.79
    isooctane 0.45
    2-(2-butoxyethoxy)ethanol 100.08
    sec-butyl acetate 31.29
    tert-butyl acetate 40.35
    decalin 1.05
    glycerin 96.99
    diglyme 193.3
    acrylic acid 48.63
    isopropyl myristate 18.25
    n-butyric acid 52.24
    acetyl acetate 49.06
    di(2-ethylhexyl) phthalate 19.77
    ethyl propionate 40.37
    nitromethane 253.82
    1,2-diethoxyethane 81.68
    benzonitrile 42.3
    trioctyl phosphate 13.01
    1-bromopropane 19.2
    gamma-valerolactone 97.5
    n-decanol 14.34
    triethyl phosphate 22.32
    4-methyl-2-pentanol 17.12
    propionitrile 71.03
    vinylene carbonate 46.6
    1,1,2-trichlorotrifluoroethane 102.79
    DMS 41.94
    cumene 7.42
    2-octanol 9.77
    2-hexanone 40.23
    octyl acetate 20.07
    limonene 8.18
    1,2-dimethoxyethane 214.13
    ethyl orthosilicate 20.79
    tributyl phosphate 17.67
    diacetone alcohol 67.86
    N,N-dimethylaniline 27.96
    acrylonitrile 95.65
    aniline 24.38
    1,3-propanediol 91.22
    bromobenzene 16.93
    dibromomethane 57.25
    1,1,2,2-tetrachloroethane 110.45
    2-methyl-cyclohexyl acetate 28.24
    tetrabutyl urea 25.96
    diisobutyl methanol 12.38
    2-phenylethanol 34.41
    styrene 10.89
    dioctyl adipate 31.08
    dimethyl sulfate 67.66
    ethyl butyrate 30.36
    methyl lactate 54.33
    butyl lactate 24.15
    diethyl carbonate 28.11
    propanediol butyl ether 45.47
    triethyl orthoformate 27.67
    p-tert-butyltoluene 7.2
    methyl 4-tert-butylbenzoate 40.56
    morpholine 150.46
    tert-butylamine 15.02
    n-dodecanol 12.49
    dimethoxymethane 161.39
    ethylene carbonate 39.52
    cyrene 55.87
    2-ethoxyethyl acetate 42.17
    2-ethylhexyl acetate 20.21
    1,2,4-trichlorobenzene 29.11
    4-methylpyridine 36.16
    dibutyl ether 23.82
    2,6-dimethyl-4-heptanol 12.38
    DEF 48.05
    dimethyl isosorbide 100.4
    tetrachloroethylene 51.68
    eugenol 49.5
    triacetin 54.2
    span 80 40.33
    1,4-butanediol 52.36
    1,1-dichloroethane 51.71
    2-methyl-1-pentanol 29.36
    methyl formate 58.74
    2-methyl-1-butanol 23.94
    n-decane 2.0
    butyronitrile 44.54
    3,7-dimethyl-1-octanol 19.72
    1-chlorooctane 8.7
    1-chlorotetradecane 5.37
    n-nonane 1.51
    undecane 1.71
    tert-butylcyclohexane 0.95
    cyclooctane 0.27
    cyclopentanol 22.22
    tetrahydropyran 59.95
    tert-amyl methyl ether 21.05
    2,5,8-trioxanonane 156.07
    1-hexene 2.72
    2-isopropoxyethanol 104.15
    2,2,2-trifluoroethanol 45.59
    methyl butyrate 45.78

    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