(3R,4R)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one

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  • Identifiers

    CAS number
    112448-63-2

    Molecular formula
    C21H20O7

    SMILES
    COC1=CC(=CC2=C1OCO2)C[C@@H]3[C@H](COC3=O)CC4=CC5=C(C=C4)OCO5

    Safety labels

  • Odor profile

    Fragrance
    Floral 47.38%
    Spicy 47.09%
    Sweet 34.41%
    Vanilla 31.58%
    Powdery 27.43%
    Balsamic 26.07%
    Odorless 25.04%
    Green 24.89%
    Jasmin 23.79%
    Fresh 22.65%

     

    Flavor
    Bitter 88.33%
    Bland 25.02%
    Cedarleaf 20.6%
    Parsley 20.38%
    Sweet-like 20.15%
    Lovage 19.22%
    Eugenol 18.53%
    Ripe apricot 18.49%
    Naphthalic 18.25%
    Red fruit 18.05%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    5.88 (weak acid)

    Molecular weight
    384.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    760°C

    Flash point

    • 193.19 ˚C est.

  • Synonyms

    • DTXSID601112020
    • (3R,4R)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
    • (3R,4R)-4-(1,3-Benzodioxol-5-ylmethyl)dihydro-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2(3H)-furanone
    • 112448-63-2
    • 112448-63-2

  • Applications

    Potential applications include: 1) fragrance material for perfumery; 2) flavor/aroma precursor for food and beverage applications; 3) synthetic intermediate and chiral building block in pharmaceutical development; 4) research intermediate for organic synthesis and medicinal chemistry; 5) specialty intermediate for polymer or materials science investigations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.35
    methanol 6.05
    isopropanol 5.98
    water 0.09
    ethyl acetate 11.9
    n-propanol 5.17
    acetone 35.52
    n-butanol 5.51
    acetonitrile 22.41
    DMF 38.01
    toluene 2.49
    isobutanol 4.3
    1,4-dioxane 24.18
    methyl acetate 15.08
    THF 46.72
    2-butanone 21.13
    n-pentanol 5.04
    sec-butanol 4.65
    n-hexane 0.07
    ethylene glycol 5.71
    NMP 17.05
    cyclohexane 0.23
    DMSO 104.59
    n-butyl acetate 9.59
    n-octanol 6.44
    chloroform 37.41
    n-propyl acetate 10.51
    acetic acid 32.96
    dichloromethane 31.01
    cyclohexanone 26.6
    propylene glycol 4.08
    isopropyl acetate 10.77
    DMAc 57.14
    2-ethoxyethanol 27.23
    isopentanol 7.32
    n-heptane 0.2
    ethyl formate 12.79
    1,2-dichloroethane 16.51
    n-hexanol 5.51
    2-methoxyethanol 33.86
    isobutyl acetate 8.82
    tetrachloromethane 3.28
    n-pentyl acetate 11.23
    transcutol 56.34
    n-heptanol 6.44
    ethylbenzene 1.45
    MIBK 12.64
    2-propoxyethanol 29.5
    tert-butanol 8.77
    MTBE 4.78
    2-butoxyethanol 22.19
    propionic acid 10.37
    o-xylene 1.9
    formic acid 17.44
    diethyl ether 4.77
    m-xylene 1.68
    p-xylene 2.34
    chlorobenzene 5.71
    dimethyl carbonate 13.58
    n-octane 0.24
    formamide 30.19
    cyclopentanone 35.19
    2-pentanone 15.74
    anisole 6.0
    cyclopentyl methyl ether 6.11
    gamma-butyrolactone 32.02
    1-methoxy-2-propanol 24.64
    pyridine 17.37
    3-pentanone 11.02
    furfural 33.23
    n-dodecane 0.42
    diethylene glycol 33.97
    diisopropyl ether 1.7
    tert-amyl alcohol 6.94
    acetylacetone 30.34
    n-hexadecane 0.48
    acetophenone 10.81
    methyl propionate 10.91
    isopentyl acetate 11.74
    trichloroethylene 39.42
    n-nonanol 7.57
    cyclohexanol 5.73
    benzyl alcohol 9.84
    2-ethylhexanol 4.55
    isooctanol 6.32
    dipropyl ether 4.13
    1,2-dichlorobenzene 7.2
    ethyl lactate 12.26
    propylene carbonate 16.83
    n-methylformamide 17.42
    2-pentanol 3.51
    n-pentane 0.09
    1-propoxy-2-propanol 18.24
    1-methoxy-2-propyl acetate 18.61
    2-(2-methoxypropoxy) propanol 26.73
    mesitylene 1.17
    ε-caprolactone 18.59
    p-cymene 2.19
    epichlorohydrin 41.39
    1,1,1-trichloroethane 14.62
    2-aminoethanol 6.5
    morpholine-4-carbaldehyde 33.04
    sulfolane 40.19
    2,2,4-trimethylpentane 0.15
    2-methyltetrahydrofuran 10.96
    n-hexyl acetate 13.17
    isooctane 0.11
    2-(2-butoxyethoxy)ethanol 31.5
    sec-butyl acetate 6.88
    tert-butyl acetate 12.1
    decalin 0.21
    glycerin 14.76
    diglyme 53.85
    acrylic acid 13.91
    isopropyl myristate 7.67
    n-butyric acid 16.88
    acetyl acetate 14.29
    di(2-ethylhexyl) phthalate 10.37
    ethyl propionate 8.44
    nitromethane 70.83
    1,2-diethoxyethane 15.8
    benzonitrile 14.54
    trioctyl phosphate 7.91
    1-bromopropane 4.57
    gamma-valerolactone 50.93
    n-decanol 5.84
    triethyl phosphate 8.11
    4-methyl-2-pentanol 3.9
    propionitrile 14.17
    vinylene carbonate 19.38
    1,1,2-trichlorotrifluoroethane 41.0
    DMS 12.94
    cumene 1.39
    2-octanol 4.71
    2-hexanone 13.49
    octyl acetate 9.38
    limonene 2.55
    1,2-dimethoxyethane 38.76
    ethyl orthosilicate 7.38
    tributyl phosphate 9.2
    diacetone alcohol 21.66
    N,N-dimethylaniline 4.41
    acrylonitrile 22.94
    aniline 5.86
    1,3-propanediol 14.98
    bromobenzene 5.3
    dibromomethane 14.85
    1,1,2,2-tetrachloroethane 28.48
    2-methyl-cyclohexyl acetate 9.76
    tetrabutyl urea 13.55
    diisobutyl methanol 3.53
    2-phenylethanol 11.13
    styrene 1.74
    dioctyl adipate 12.9
    dimethyl sulfate 23.04
    ethyl butyrate 9.27
    methyl lactate 14.04
    butyl lactate 13.61
    diethyl carbonate 8.22
    propanediol butyl ether 16.99
    triethyl orthoformate 8.97
    p-tert-butyltoluene 1.9
    methyl 4-tert-butylbenzoate 16.6
    morpholine 21.24
    tert-butylamine 2.85
    n-dodecanol 4.49
    dimethoxymethane 31.37
    ethylene carbonate 16.72
    cyrene 21.65
    2-ethoxyethyl acetate 19.34
    2-ethylhexyl acetate 8.02
    1,2,4-trichlorobenzene 8.53
    4-methylpyridine 11.89
    dibutyl ether 6.58
    2,6-dimethyl-4-heptanol 3.53
    DEF 14.55
    dimethyl isosorbide 32.35
    tetrachloroethylene 17.45
    eugenol 20.65
    triacetin 20.52
    span 80 16.11
    1,4-butanediol 8.31
    1,1-dichloroethane 12.64
    2-methyl-1-pentanol 5.66
    methyl formate 18.51
    2-methyl-1-butanol 5.24
    n-decane 0.63
    butyronitrile 11.64
    3,7-dimethyl-1-octanol 6.54
    1-chlorooctane 3.24
    1-chlorotetradecane 1.66
    n-nonane 0.45
    undecane 0.5
    tert-butylcyclohexane 0.18
    cyclooctane 0.1
    cyclopentanol 6.38
    tetrahydropyran 10.85
    tert-amyl methyl ether 4.0
    2,5,8-trioxanonane 44.49
    1-hexene 0.54
    2-isopropoxyethanol 18.71
    2,2,2-trifluoroethanol 22.29
    methyl butyrate 11.54

    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