1,3-Benzodioxole-5-methanol, formate

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  • Identifiers

    CAS number
    85262-96-0

    Molecular formula
    C9H8O4

    SMILES
    C1OC2=C(O1)C=C(C=C2)COC=O

  • Odor profile

    Fragrance
    Sweet 83.13%
    Floral 82.65%
    Vanilla 49.77%
    Spicy 48.4%
    Powdery 45.83%
    Anisic 38.96%
    Aromatic 35.14%
    Cherry 34.55%
    Balsamic 32.14%
    Fresh 30.91%

     

    Flavor
    Sweet 67.19%
    Bitter 54.22%
    Floral 53.51%
    Vanilla 41.87%
    Fruity 40.3%
    Balsam 38.69%
    Powdery 37.21%
    Creamy 36.97%
    Almond 33.7%
    Flower 33.25%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    6.17 (neutral)

    Molecular weight
    180.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    270°C

    Flash point

    • 134.69 ˚C est.

  • Synonyms

    • 85262-96-0
    • 1,3-Benzodioxole-5-methanol, formate
    • J6CA72JCR6
    • NSC-405156
    • NSC405156
    • UNII-J6CA72JCR6
    • SCHEMBL669226
    • DTXSID701005753
    • NSC 405156
    • 3,4-METHYLENEDIOXYBENZYL FORMATE
    • (2H-1,3-Benzodioxol-5-yl)methyl formate
    • BENZO(D)(1,3)DIOXOL-5-YLMETHYL FORMATE

  • Applications

    Chemical name: 1,3-Benzodioxole-5-methanol, formate; CAS number: 85262-96-0 is primarily used as an organic synthesis intermediate. It serves as a benzodioxole-containing building block for fragrance and flavor compounds, and can function as a protected hydroxymethyl handle in multi-step sequences. Additionally, this formate ester may be used as a solvent or processing aid in certain industrial formulations, including coatings, plastics, and cleaning products. It is also considered a potential precursor for pharmaceutical and agrochemical candidates bearing the benzodioxole motif, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.59
    methanol 35.39
    isopropanol 19.54
    water 5.29
    ethyl acetate 61.07
    n-propanol 15.27
    acetone 72.56
    n-butanol 15.14
    acetonitrile 75.96
    DMF 139.23
    toluene 8.31
    isobutanol 12.23
    1,4-dioxane 87.63
    methyl acetate 71.66
    THF 76.6
    2-butanone 44.41
    n-pentanol 14.43
    sec-butanol 16.68
    n-hexane 0.36
    ethylene glycol 49.76
    NMP 61.83
    cyclohexane 0.59
    DMSO 164.16
    n-butyl acetate 25.81
    n-octanol 12.79
    chloroform 46.41
    n-propyl acetate 43.39
    acetic acid 88.68
    dichloromethane 60.86
    cyclohexanone 38.08
    propylene glycol 24.9
    isopropyl acetate 42.47
    DMAc 154.95
    2-ethoxyethanol 116.76
    isopentanol 20.6
    n-heptane 1.24
    ethyl formate 37.34
    1,2-dichloroethane 42.83
    n-hexanol 16.47
    2-methoxyethanol 142.6
    isobutyl acetate 28.49
    tetrachloromethane 5.61
    n-pentyl acetate 16.5
    transcutol 244.14
    n-heptanol 11.45
    ethylbenzene 7.34
    MIBK 36.96
    2-propoxyethanol 73.84
    tert-butanol 50.32
    MTBE 27.28
    2-butoxyethanol 41.9
    propionic acid 38.47
    o-xylene 9.85
    formic acid 121.5
    diethyl ether 22.72
    m-xylene 10.3
    p-xylene 10.64
    chlorobenzene 14.88
    dimethyl carbonate 58.93
    n-octane 0.96
    formamide 221.16
    cyclopentanone 53.82
    2-pentanone 37.55
    anisole 38.2
    cyclopentyl methyl ether 29.27
    gamma-butyrolactone 82.74
    1-methoxy-2-propanol 100.67
    pyridine 47.21
    3-pentanone 28.94
    furfural 99.51
    n-dodecane 1.43
    diethylene glycol 119.62
    diisopropyl ether 10.45
    tert-amyl alcohol 32.91
    acetylacetone 85.23
    n-hexadecane 1.6
    acetophenone 48.07
    methyl propionate 54.07
    isopentyl acetate 28.12
    trichloroethylene 92.0
    n-nonanol 13.43
    cyclohexanol 15.12
    benzyl alcohol 34.12
    2-ethylhexanol 13.51
    isooctanol 12.09
    dipropyl ether 15.8
    1,2-dichlorobenzene 20.94
    ethyl lactate 41.99
    propylene carbonate 48.31
    n-methylformamide 92.04
    2-pentanol 14.87
    n-pentane 0.35
    1-propoxy-2-propanol 46.72
    1-methoxy-2-propyl acetate 53.83
    2-(2-methoxypropoxy) propanol 66.97
    mesitylene 8.09
    ε-caprolactone 42.2
    p-cymene 9.14
    epichlorohydrin 112.43
    1,1,1-trichloroethane 28.86
    2-aminoethanol 39.93
    morpholine-4-carbaldehyde 131.89
    sulfolane 81.18
    2,2,4-trimethylpentane 0.88
    2-methyltetrahydrofuran 38.78
    n-hexyl acetate 23.7
    isooctane 0.85
    2-(2-butoxyethoxy)ethanol 73.64
    sec-butyl acetate 31.18
    tert-butyl acetate 50.39
    decalin 1.26
    glycerin 83.23
    diglyme 138.98
    acrylic acid 52.19
    isopropyl myristate 15.33
    n-butyric acid 38.75
    acetyl acetate 54.2
    di(2-ethylhexyl) phthalate 17.88
    ethyl propionate 42.19
    nitromethane 261.32
    1,2-diethoxyethane 48.63
    benzonitrile 34.31
    trioctyl phosphate 12.42
    1-bromopropane 9.63
    gamma-valerolactone 96.07
    n-decanol 11.37
    triethyl phosphate 24.35
    4-methyl-2-pentanol 14.94
    propionitrile 41.19
    vinylene carbonate 50.74
    1,1,2-trichlorotrifluoroethane 112.05
    DMS 45.13
    cumene 7.57
    2-octanol 9.12
    2-hexanone 31.37
    octyl acetate 17.44
    limonene 9.73
    1,2-dimethoxyethane 128.47
    ethyl orthosilicate 21.21
    tributyl phosphate 16.03
    diacetone alcohol 75.32
    N,N-dimethylaniline 28.75
    acrylonitrile 68.28
    aniline 23.06
    1,3-propanediol 58.02
    bromobenzene 13.57
    dibromomethane 22.53
    1,1,2,2-tetrachloroethane 58.59
    2-methyl-cyclohexyl acetate 25.91
    tetrabutyl urea 22.87
    diisobutyl methanol 12.57
    2-phenylethanol 31.05
    styrene 8.98
    dioctyl adipate 24.84
    dimethyl sulfate 89.4
    ethyl butyrate 31.46
    methyl lactate 56.62
    butyl lactate 22.37
    diethyl carbonate 28.84
    propanediol butyl ether 37.99
    triethyl orthoformate 26.33
    p-tert-butyltoluene 9.0
    methyl 4-tert-butylbenzoate 40.25
    morpholine 87.31
    tert-butylamine 17.1
    n-dodecanol 9.97
    dimethoxymethane 115.49
    ethylene carbonate 40.48
    cyrene 61.73
    2-ethoxyethyl acetate 36.93
    2-ethylhexyl acetate 20.33
    1,2,4-trichlorobenzene 27.57
    4-methylpyridine 35.66
    dibutyl ether 15.4
    2,6-dimethyl-4-heptanol 12.57
    DEF 60.78
    dimethyl isosorbide 90.1
    tetrachloroethylene 38.15
    eugenol 48.21
    triacetin 48.1
    span 80 35.69
    1,4-butanediol 30.71
    1,1-dichloroethane 29.61
    2-methyl-1-pentanol 17.66
    methyl formate 84.29
    2-methyl-1-butanol 15.3
    n-decane 1.81
    butyronitrile 27.56
    3,7-dimethyl-1-octanol 17.34
    1-chlorooctane 7.23
    1-chlorotetradecane 4.53
    n-nonane 1.47
    undecane 1.59
    tert-butylcyclohexane 1.29
    cyclooctane 0.5
    cyclopentanol 16.7
    tetrahydropyran 27.53
    tert-amyl methyl ether 23.79
    2,5,8-trioxanonane 114.43
    1-hexene 2.12
    2-isopropoxyethanol 73.5
    2,2,2-trifluoroethanol 86.84
    methyl butyrate 48.84

    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