(7R,8S,9R)-9-(1,3-Benzodioxol-5-yl)-8,9-dihydro-7,8-dimethylnaphtho(1,2-d)-1,3-dioxol-6(7H)-one

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  • Identifiers

    CAS number
    34426-79-4

    Molecular formula
    C20H18O5

    SMILES
    C[C@H]1[C@@H](C(=O)C2=C([C@@H]1C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5)C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 41.54%
    Floral 32.95%
    Sweet 32.48%
    Phenolic 29.52%
    Powdery 29.28%
    Vanilla 27.87%
    Woody 24.18%
    Odorless 22.06%
    Animal 22.05%
    Balsamic 21.31%

     

    Flavor
    Bitter 96.29%
    Cedarleaf 19.46%
    Bland 19.29%
    Parsley 18.46%
    Sweet-like 18.35%
    Lovage 18.28%
    Ripe apricot 17.37%
    Red fruit 17.02%
    Indole 16.81%
    Very strong 16.77%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    5.86 (weak acid)

    Molecular weight
    338.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    626°C

    Flash point

    • 206.19 ˚C est.

  • Synonyms

    • Otobanone
    • 1-Oxo-otobain
    • 34426-79-4
    • (7S,8R,9S)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-8,9-dihydro-7H-benzo[g][1,3]benzodioxol-6-one
    • DTXSID50188004
    • S99ZAY9QDT
    • (7S,8R,9S)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-8,9-dihydro-7H-benzo(g)(1,3)benzodioxol-6-one
    • RefChem:168714
    • DTXCID40110495
    • (7R,8S,9R)-9-(1,3-Benzodioxol-5-yl)-8,9-dihydro-7,8-dimethylnaphtho(1,2-d)-1,3-dioxol-6(7H)-one
    • VZU5TKC74T
    • CHEBI:191826
    • Naphtho(1,2-d)-1,3-dioxol-6(7H)-one, 9-(1,3-benzodioxol-5-yl)-8,9-dihydro-7,8-dimethyl-, (7R-(7alpha,8beta,9alpha))-
    • (7S,8R,9S)-9-(1,3-Benzodioxol-5-yl)-8,9-dihydro-7,8-dimethylnaphtho[1,2-d]-1,3-dioxol-6(7H)-one
    • (7S,8R,9S)-9-(2H-1,3-Benzodioxol-5-yl)-7,8-dimethyl-8,9-dihydro-2H-naphtho[1,2-d][1,3]dioxol-6(7H)-one
    • 329365-50-6
    • 9-(1,3-Benzodioxol-5-yl)-8,9-dihydro-7,8-dimethylnaphtho[1,2-d]-1,3-dioxol-6(7H)-one, (7S,8R,9S)-
    • Naphtho[1,2-d]-1,3-dioxol-6(7H)-one, 9-(1,3-benzodioxol-5-yl)-8,9-dihydro-7,8-dimethyl-, (7S,8R,9S)-
    • 34426-79-4

  • Applications

    Chemical name: (7R,8S,9R)-9-(1,3-Benzodioxol-5-yl)-8,9-dihydro-7,8-dimethylnaphtho(1,2-d)-1,3-dioxol-6(7H)-one; CAS number: 34426-79-4. This compound is primarily used as a synthetic intermediate in fragrance and flavor chemistry, serving as a building block for aroma chemicals bearing benzodioxole motifs and potentially functioning as a fragrance ingredient or fixative in cosmetics. In industrial manufacturing, it can act as a precursor for the synthesis of more complex polycyclic lactones and related aromatic frameworks, with potential applications in specialty polymers and coatings as a reactive intermediate. It may also serve as a scaffold or building block in pharmaceutical and agrochemical research, subject to regulatory constraints and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.88
    methanol 2.69
    isopropanol 1.61
    water 0.14
    ethyl acetate 11.96
    n-propanol 1.55
    acetone 17.06
    n-butanol 1.96
    acetonitrile 13.05
    DMF 26.48
    toluene 5.37
    isobutanol 1.61
    1,4-dioxane 25.74
    methyl acetate 12.14
    THF 26.91
    2-butanone 10.57
    n-pentanol 2.45
    sec-butanol 1.1
    n-hexane 0.06
    ethylene glycol 3.44
    NMP 25.27
    cyclohexane 0.22
    DMSO 23.18
    n-butyl acetate 15.18
    n-octanol 5.07
    chloroform 42.03
    n-propyl acetate 15.07
    acetic acid 24.76
    dichloromethane 40.85
    cyclohexanone 27.5
    propylene glycol 1.22
    isopropyl acetate 14.82
    DMAc 41.16
    2-ethoxyethanol 17.1
    isopentanol 4.07
    n-heptane 0.18
    ethyl formate 11.4
    1,2-dichloroethane 21.86
    n-hexanol 4.16
    2-methoxyethanol 19.52
    isobutyl acetate 15.19
    tetrachloromethane 4.14
    n-pentyl acetate 17.84
    transcutol 66.89
    n-heptanol 6.81
    ethylbenzene 3.38
    MIBK 12.81
    2-propoxyethanol 27.15
    tert-butanol 3.2
    MTBE 2.26
    2-butoxyethanol 24.39
    propionic acid 7.51
    o-xylene 4.08
    formic acid 16.88
    diethyl ether 2.97
    m-xylene 4.22
    p-xylene 6.05
    chlorobenzene 12.48
    dimethyl carbonate 22.43
    n-octane 0.21
    formamide 29.94
    cyclopentanone 30.3
    2-pentanone 10.46
    anisole 11.23
    cyclopentyl methyl ether 7.48
    gamma-butyrolactone 39.84
    1-methoxy-2-propanol 13.57
    pyridine 26.63
    3-pentanone 8.76
    furfural 51.38
    n-dodecane 0.39
    diethylene glycol 36.83
    diisopropyl ether 1.94
    tert-amyl alcohol 2.07
    acetylacetone 35.35
    n-hexadecane 0.47
    acetophenone 22.25
    methyl propionate 11.03
    isopentyl acetate 19.1
    trichloroethylene 62.74
    n-nonanol 6.36
    cyclohexanol 3.28
    benzyl alcohol 13.7
    2-ethylhexanol 4.89
    isooctanol 7.32
    dipropyl ether 4.2
    1,2-dichlorobenzene 16.72
    ethyl lactate 13.87
    propylene carbonate 27.54
    n-methylformamide 12.02
    2-pentanol 1.41
    n-pentane 0.06
    1-propoxy-2-propanol 16.33
    1-methoxy-2-propyl acetate 29.78
    2-(2-methoxypropoxy) propanol 28.36
    mesitylene 3.01
    ε-caprolactone 24.76
    p-cymene 4.7
    epichlorohydrin 46.25
    1,1,1-trichloroethane 16.98
    2-aminoethanol 3.04
    morpholine-4-carbaldehyde 50.31
    sulfolane 39.36
    2,2,4-trimethylpentane 0.12
    2-methyltetrahydrofuran 8.21
    n-hexyl acetate 17.44
    isooctane 0.12
    2-(2-butoxyethoxy)ethanol 32.53
    sec-butyl acetate 11.88
    tert-butyl acetate 16.44
    decalin 0.39
    glycerin 8.27
    diglyme 64.34
    acrylic acid 13.18
    isopropyl myristate 9.63
    n-butyric acid 12.72
    acetyl acetate 25.59
    di(2-ethylhexyl) phthalate 14.63
    ethyl propionate 12.23
    nitromethane 56.45
    1,2-diethoxyethane 19.25
    benzonitrile 24.33
    trioctyl phosphate 10.41
    1-bromopropane 3.68
    gamma-valerolactone 57.96
    n-decanol 4.9
    triethyl phosphate 13.25
    4-methyl-2-pentanol 2.94
    propionitrile 9.86
    vinylene carbonate 35.5
    1,1,2-trichlorotrifluoroethane 45.51
    DMS 25.86
    cumene 3.24
    2-octanol 4.02
    2-hexanone 12.82
    octyl acetate 11.53
    limonene 4.1
    1,2-dimethoxyethane 31.76
    ethyl orthosilicate 11.87
    tributyl phosphate 11.7
    diacetone alcohol 19.72
    N,N-dimethylaniline 8.38
    acrylonitrile 20.68
    aniline 9.17
    1,3-propanediol 7.25
    bromobenzene 12.66
    dibromomethane 15.77
    1,1,2,2-tetrachloroethane 35.89
    2-methyl-cyclohexyl acetate 18.05
    tetrabutyl urea 15.51
    diisobutyl methanol 4.16
    2-phenylethanol 19.2
    styrene 3.86
    dioctyl adipate 15.88
    dimethyl sulfate 33.13
    ethyl butyrate 14.62
    methyl lactate 14.19
    butyl lactate 17.13
    diethyl carbonate 14.49
    propanediol butyl ether 14.42
    triethyl orthoformate 13.93
    p-tert-butyltoluene 3.82
    methyl 4-tert-butylbenzoate 25.65
    morpholine 17.55
    tert-butylamine 1.31
    n-dodecanol 3.88
    dimethoxymethane 28.21
    ethylene carbonate 29.05
    cyrene 31.41
    2-ethoxyethyl acetate 31.43
    2-ethylhexyl acetate 14.45
    1,2,4-trichlorobenzene 19.94
    4-methylpyridine 19.42
    dibutyl ether 5.74
    2,6-dimethyl-4-heptanol 4.16
    DEF 15.25
    dimethyl isosorbide 47.13
    tetrachloroethylene 27.81
    eugenol 29.53
    triacetin 30.43
    span 80 18.68
    1,4-butanediol 4.28
    1,1-dichloroethane 11.58
    2-methyl-1-pentanol 4.13
    methyl formate 15.94
    2-methyl-1-butanol 2.26
    n-decane 0.57
    butyronitrile 7.72
    3,7-dimethyl-1-octanol 6.34
    1-chlorooctane 2.96
    1-chlorotetradecane 1.65
    n-nonane 0.39
    undecane 0.46
    tert-butylcyclohexane 0.28
    cyclooctane 0.13
    cyclopentanol 3.18
    tetrahydropyran 7.87
    tert-amyl methyl ether 2.41
    2,5,8-trioxanonane 50.38
    1-hexene 0.42
    2-isopropoxyethanol 14.73
    2,2,2-trifluoroethanol 21.37
    methyl butyrate 15.24

    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