Betavulgarin

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  • Identifiers

    CAS number
    51068-94-1

    Molecular formula
    C17H12O6

    SMILES
    COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 56.21%
    Spicy 44.31%
    Sweet 36.12%
    Vanilla 33.33%
    Smoky 30.22%
    Odorless 28.3%
    Balsamic 27.78%
    Burnt 27.54%
    Medicinal 25.78%
    Powdery 25.19%

     

    Flavor
    Bitter 96.1%
    Parsley 19.42%
    Cedarleaf 19.19%
    Lovage 18.98%
    Bland 18.94%
    Sweet-like 18.71%
    Eugenol 18.18%
    Very strong 18.1%
    Indole 17.91%
    Ripe apricot 17.85%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    7.68 (neutral)

    Molecular weight
    312.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    532°C

    Flash point

    • 245.03 ˚C est.

  • Synonyms

    • Betavulgarin
    • 51068-94-1
    • 6ZPC914C84
    • 2'-Hydroxy-5-methoxy-6,7-methylenedioxyisoflavone
    • 8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 7-(2-hydroxyphenyl)-9-methoxy-
    • CHEBI:3081
    • DTXSID30331899
    • 7-(2-hydroxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
    • 7-(2-hydroxyphenyl)-9-methoxy-(1,3)dioxolo(4,5-g)chromen-8-one
    • RefChem:119548
    • DTXCID30282993
    • UNII-6ZPC914C84
    • 7-(2-hydroxyphenyl)-9-methoxy-2H,8H-[1,3]dioxolo[4,5-g][1]benzopyran-8-one
    • SCHEMBL30471499
    • LMPK12050361
    • 2'-hydroxy-6,7-methylenedioxy-5-methoxyisoflavone
    • Q27105938
    • 51068-94-1

  • Applications

    Betavulgarin (CAS 51068-94-1) is viewed as a synthetic intermediate and may be used as a solvent or formulation additive in industrial manufacturing; it is also considered for fragrance-related applications and in cosmetics/personal care, and may be employed in coating, ink, and plastics processing systems as a processing aid or property-enhancing additive; exploratory use in household cleaning products and other industrial applications may be considered depending on formulation constraints and regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.23
    methanol 0.23
    isopropanol 0.3
    water 0.0
    ethyl acetate 2.83
    n-propanol 0.3
    acetone 4.48
    n-butanol 0.33
    acetonitrile 2.44
    DMF 8.31
    toluene 0.99
    isobutanol 0.32
    1,4-dioxane 6.24
    methyl acetate 4.17
    THF 14.99
    2-butanone 4.21
    n-pentanol 0.36
    sec-butanol 0.28
    n-hexane 0.01
    ethylene glycol 0.52
    NMP 15.16
    cyclohexane 0.06
    DMSO 23.88
    n-butyl acetate 3.83
    n-octanol 0.86
    chloroform 4.38
    n-propyl acetate 2.78
    acetic acid 3.59
    dichloromethane 5.37
    cyclohexanone 9.77
    propylene glycol 0.26
    isopropyl acetate 2.89
    DMAc 22.76
    2-ethoxyethanol 2.26
    isopentanol 0.64
    n-heptane 0.05
    ethyl formate 2.16
    1,2-dichloroethane 5.18
    n-hexanol 0.7
    2-methoxyethanol 3.76
    isobutyl acetate 2.71
    tetrachloromethane 0.53
    n-pentyl acetate 3.15
    transcutol 9.74
    n-heptanol 0.9
    ethylbenzene 0.68
    MIBK 2.8
    2-propoxyethanol 5.13
    tert-butanol 0.84
    MTBE 0.77
    2-butoxyethanol 4.26
    propionic acid 1.33
    o-xylene 1.02
    formic acid 1.8
    diethyl ether 0.62
    m-xylene 0.79
    p-xylene 1.28
    chlorobenzene 2.14
    dimethyl carbonate 4.97
    n-octane 0.04
    formamide 3.53
    cyclopentanone 13.23
    2-pentanone 2.56
    anisole 2.36
    cyclopentyl methyl ether 2.54
    gamma-butyrolactone 15.33
    1-methoxy-2-propanol 2.39
    pyridine 7.99
    3-pentanone 2.73
    furfural 16.16
    n-dodecane 0.1
    diethylene glycol 7.04
    diisopropyl ether 0.37
    tert-amyl alcohol 0.66
    acetylacetone 9.0
    n-hexadecane 0.13
    acetophenone 5.22
    methyl propionate 2.97
    isopentyl acetate 5.03
    trichloroethylene 13.14
    n-nonanol 1.13
    cyclohexanol 0.86
    benzyl alcohol 2.31
    2-ethylhexanol 1.04
    isooctanol 1.08
    dipropyl ether 1.16
    1,2-dichlorobenzene 3.11
    ethyl lactate 2.3
    propylene carbonate 6.64
    n-methylformamide 2.48
    2-pentanol 0.26
    n-pentane 0.01
    1-propoxy-2-propanol 3.52
    1-methoxy-2-propyl acetate 7.37
    2-(2-methoxypropoxy) propanol 6.68
    mesitylene 0.59
    ε-caprolactone 7.54
    p-cymene 1.3
    epichlorohydrin 16.09
    1,1,1-trichloroethane 3.57
    2-aminoethanol 0.48
    morpholine-4-carbaldehyde 14.44
    sulfolane 24.64
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 4.14
    n-hexyl acetate 3.23
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 6.36
    sec-butyl acetate 2.3
    tert-butyl acetate 4.1
    decalin 0.1
    glycerin 1.84
    diglyme 14.21
    acrylic acid 2.63
    isopropyl myristate 2.32
    n-butyric acid 1.84
    acetyl acetate 4.5
    di(2-ethylhexyl) phthalate 3.28
    ethyl propionate 2.77
    nitromethane 13.14
    1,2-diethoxyethane 3.83
    benzonitrile 4.81
    trioctyl phosphate 2.25
    1-bromopropane 0.91
    gamma-valerolactone 18.43
    n-decanol 0.95
    triethyl phosphate 4.09
    4-methyl-2-pentanol 0.46
    propionitrile 2.1
    vinylene carbonate 7.07
    1,1,2-trichlorotrifluoroethane 16.66
    DMS 6.87
    cumene 0.66
    2-octanol 0.62
    2-hexanone 2.97
    octyl acetate 2.65
    limonene 1.37
    1,2-dimethoxyethane 7.51
    ethyl orthosilicate 3.31
    tributyl phosphate 2.88
    diacetone alcohol 5.52
    N,N-dimethylaniline 2.04
    acrylonitrile 4.56
    aniline 1.92
    1,3-propanediol 1.15
    bromobenzene 2.23
    dibromomethane 2.35
    1,1,2,2-tetrachloroethane 8.89
    2-methyl-cyclohexyl acetate 4.91
    tetrabutyl urea 4.94
    diisobutyl methanol 1.02
    2-phenylethanol 4.17
    styrene 0.78
    dioctyl adipate 4.07
    dimethyl sulfate 12.05
    ethyl butyrate 3.54
    methyl lactate 3.11
    butyl lactate 2.93
    diethyl carbonate 3.71
    propanediol butyl ether 2.29
    triethyl orthoformate 3.58
    p-tert-butyltoluene 1.02
    methyl 4-tert-butylbenzoate 6.27
    morpholine 5.21
    tert-butylamine 0.34
    n-dodecanol 0.84
    dimethoxymethane 5.7
    ethylene carbonate 5.82
    cyrene 7.66
    2-ethoxyethyl acetate 5.94
    2-ethylhexyl acetate 4.17
    1,2,4-trichlorobenzene 4.91
    4-methylpyridine 4.98
    dibutyl ether 1.47
    2,6-dimethyl-4-heptanol 1.02
    DEF 4.32
    dimethyl isosorbide 14.22
    tetrachloroethylene 5.7
    eugenol 6.58
    triacetin 5.93
    span 80 3.66
    1,4-butanediol 0.48
    1,1-dichloroethane 2.13
    2-methyl-1-pentanol 0.64
    methyl formate 3.3
    2-methyl-1-butanol 0.43
    n-decane 0.13
    butyronitrile 1.39
    3,7-dimethyl-1-octanol 1.23
    1-chlorooctane 0.73
    1-chlorotetradecane 0.49
    n-nonane 0.08
    undecane 0.11
    tert-butylcyclohexane 0.07
    cyclooctane 0.03
    cyclopentanol 1.02
    tetrahydropyran 2.51
    tert-amyl methyl ether 0.85
    2,5,8-trioxanonane 12.08
    1-hexene 0.11
    2-isopropoxyethanol 1.9
    2,2,2-trifluoroethanol 3.52
    methyl butyrate 3.62

    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