1,3-Benzodioxol-5-ylmethyl 4-methoxybenzoate

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  • Identifiers

    CAS number
    5432-93-9

    Molecular formula
    C16H14O5

    SMILES
    COC1=CC=C(C=C1)C(=O)OCC2=CC3=C(C=C2)OCO3

  • Odor profile

    Fragrance
    Sweet 74.49%
    Floral 72.53%
    Balsamic 51.92%
    Vanilla 51.59%
    Spicy 47.72%
    Powdery 47.43%
    Aromatic 39.62%
    Anisic 37.63%
    Herbal 32.64%
    Phenolic 30.95%

     

    Flavor
    Bitter 69.02%
    Balsam 47.88%
    Sweet 46.9%
    Herbal 37.43%
    Floral 34.97%
    Powdery 30.63%
    Balsamic 29.99%
    Faint 29.59%
    Tonka 27.27%
    Vanilla 26.96%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    6.39 (neutral)

    Molecular weight
    286.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    418°C

    Flash point

    • 174.62 ˚C est.

  • Synonyms

    • 5432-93-9
    • 1,3-benzodioxol-5-ylmethyl 4-methoxybenzoate
    • NSC23953
    • BENZO[1,3]DIOXOL-5-YLMETHYL 4-METHOXYBENZOATE
    • DTXSID60282047
    • NSC-23953
    • AKOS008351362

  • Applications

    1,3-Benzodioxol-5-ylmethyl 4-methoxybenzoate (CAS 5432-93-9) is primarily employed as a fragrance ingredient and as a chemical intermediate in fragrance chemistry: it may be used in perfumery for scent components and in cosmetics/personal care as an aroma additive; it can be incorporated into household products such as air fresheners and cleaners for fragrance contribution; it is applicable as an intermediate in coatings and inks for odor modulation or fragrance retention; and it serves as a building block in organic synthesis, including pharmaceutical and polymer chemistry research. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.3
    methanol 14.36
    isopropanol 16.76
    water 0.17
    ethyl acetate 61.95
    n-propanol 18.02
    acetone 37.13
    n-butanol 18.45
    acetonitrile 72.85
    DMF 67.91
    toluene 14.96
    isobutanol 13.26
    1,4-dioxane 117.98
    methyl acetate 56.87
    THF 177.31
    2-butanone 49.79
    n-pentanol 18.76
    sec-butanol 24.26
    n-hexane 0.83
    ethylene glycol 15.45
    NMP 31.09
    cyclohexane 2.12
    DMSO 154.08
    n-butyl acetate 17.89
    n-octanol 7.12
    chloroform 124.18
    n-propyl acetate 32.83
    acetic acid 68.75
    dichloromethane 134.66
    cyclohexanone 43.42
    propylene glycol 15.39
    isopropyl acetate 41.68
    DMAc 118.71
    2-ethoxyethanol 97.05
    isopentanol 19.37
    n-heptane 1.56
    ethyl formate 25.95
    1,2-dichloroethane 70.17
    n-hexanol 11.58
    2-methoxyethanol 102.75
    isobutyl acetate 20.47
    tetrachloromethane 8.06
    n-pentyl acetate 14.57
    transcutol 242.41
    n-heptanol 8.0
    ethylbenzene 10.09
    MIBK 31.38
    2-propoxyethanol 55.63
    tert-butanol 31.14
    MTBE 31.22
    2-butoxyethanol 31.21
    propionic acid 32.58
    o-xylene 11.72
    formic acid 41.69
    diethyl ether 46.97
    m-xylene 9.22
    p-xylene 12.14
    chlorobenzene 19.66
    dimethyl carbonate 48.81
    n-octane 0.93
    formamide 107.0
    cyclopentanone 57.75
    2-pentanone 39.19
    anisole 46.72
    cyclopentyl methyl ether 44.48
    gamma-butyrolactone 79.81
    1-methoxy-2-propanol 83.52
    pyridine 68.72
    3-pentanone 40.85
    furfural 79.79
    n-dodecane 0.98
    diethylene glycol 63.12
    diisopropyl ether 13.44
    tert-amyl alcohol 35.66
    acetylacetone 74.6
    n-hexadecane 1.16
    acetophenone 44.22
    methyl propionate 50.31
    isopentyl acetate 21.2
    trichloroethylene 150.19
    n-nonanol 8.78
    cyclohexanol 23.35
    benzyl alcohol 35.38
    2-ethylhexanol 9.51
    isooctanol 8.52
    dipropyl ether 21.11
    1,2-dichlorobenzene 24.55
    ethyl lactate 27.59
    propylene carbonate 34.13
    n-methylformamide 43.03
    2-pentanol 19.43
    n-pentane 0.8
    1-propoxy-2-propanol 38.47
    1-methoxy-2-propyl acetate 47.29
    2-(2-methoxypropoxy) propanol 57.59
    mesitylene 6.36
    ε-caprolactone 44.15
    p-cymene 6.82
    epichlorohydrin 137.11
    1,1,1-trichloroethane 44.15
    2-aminoethanol 21.16
    morpholine-4-carbaldehyde 97.74
    sulfolane 75.88
    2,2,4-trimethylpentane 1.11
    2-methyltetrahydrofuran 62.94
    n-hexyl acetate 19.0
    isooctane 0.75
    2-(2-butoxyethoxy)ethanol 64.69
    sec-butyl acetate 29.11
    tert-butyl acetate 46.46
    decalin 1.68
    glycerin 46.4
    diglyme 149.68
    acrylic acid 37.29
    isopropyl myristate 13.13
    n-butyric acid 39.18
    acetyl acetate 56.47
    di(2-ethylhexyl) phthalate 14.04
    ethyl propionate 38.26
    nitromethane 192.17
    1,2-diethoxyethane 66.56
    benzonitrile 33.72
    trioctyl phosphate 8.7
    1-bromopropane 24.03
    gamma-valerolactone 85.32
    n-decanol 7.18
    triethyl phosphate 23.08
    4-methyl-2-pentanol 13.16
    propionitrile 48.33
    vinylene carbonate 38.67
    1,1,2-trichlorotrifluoroethane 92.17
    DMS 32.23
    cumene 7.05
    2-octanol 6.28
    2-hexanone 31.56
    octyl acetate 13.76
    limonene 8.36
    1,2-dimethoxyethane 135.9
    ethyl orthosilicate 21.61
    tributyl phosphate 13.05
    diacetone alcohol 56.32
    N,N-dimethylaniline 27.2
    acrylonitrile 69.12
    aniline 29.78
    1,3-propanediol 38.49
    bromobenzene 20.63
    dibromomethane 60.9
    1,1,2,2-tetrachloroethane 95.34
    2-methyl-cyclohexyl acetate 24.65
    tetrabutyl urea 18.33
    diisobutyl methanol 9.39
    2-phenylethanol 24.31
    styrene 13.22
    dioctyl adipate 24.19
    dimethyl sulfate 68.37
    ethyl butyrate 28.63
    methyl lactate 42.64
    butyl lactate 17.83
    diethyl carbonate 26.71
    propanediol butyl ether 23.5
    triethyl orthoformate 29.72
    p-tert-butyltoluene 6.42
    methyl 4-tert-butylbenzoate 33.8
    morpholine 111.1
    tert-butylamine 12.7
    n-dodecanol 6.12
    dimethoxymethane 106.69
    ethylene carbonate 31.85
    cyrene 51.04
    2-ethoxyethyl acetate 34.44
    2-ethylhexyl acetate 16.24
    1,2,4-trichlorobenzene 30.83
    4-methylpyridine 40.35
    dibutyl ether 17.49
    2,6-dimethyl-4-heptanol 9.39
    DEF 54.51
    dimethyl isosorbide 86.55
    tetrachloroethylene 55.29
    eugenol 37.35
    triacetin 48.22
    span 80 28.75
    1,4-butanediol 20.81
    1,1-dichloroethane 47.32
    2-methyl-1-pentanol 20.37
    methyl formate 36.56
    2-methyl-1-butanol 18.65
    n-decane 1.55
    butyronitrile 33.4
    3,7-dimethyl-1-octanol 10.49
    1-chlorooctane 5.59
    1-chlorotetradecane 3.15
    n-nonane 1.27
    undecane 1.18
    tert-butylcyclohexane 1.33
    cyclooctane 1.05
    cyclopentanol 23.72
    tetrahydropyran 65.74
    tert-amyl methyl ether 29.71
    2,5,8-trioxanonane 120.48
    1-hexene 4.38
    2-isopropoxyethanol 61.33
    2,2,2-trifluoroethanol 43.18
    methyl butyrate 37.13

    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