Vestitone

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  • Identifiers

    CAS number
    158112-50-6

    Molecular formula
    C16H14O5

    SMILES
    COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O

  • Odor profile

    Sweet 61.25%
    Phenolic 57.87%
    Vanilla 45.0%
    Spicy 40.98%
    Odorless 30.19%
    Balsamic 29.96%
    Creamy 29.15%
    Smoky 27.53%
    Medicinal 27.53%
    Coconut 26.91%

    Scent© AI

  • Properties

    XLogP3-AA
    2.3

    Molecular weight
    286.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    613°C

    Flash point est.
    227.32 ˚C

  • Synonyms

    • Vestitone
    • (3R)-vestitone
    • 158112-50-6
    • (-)-Vestitone
    • 7,2'-Dihydroxy-4'-methoxyisoflavanone
    • (3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
    • (3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one
    • 2,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
    • SCHEMBL213646
    • CHEMBL4216686
    • CHEBI:16786
    • DTXSID60331403
    • C00786
    • Q23055339

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.37
    methanol 3.93
    isopropanol 7.1
    water 0.0
    ethyl acetate 20.83
    n-propanol 4.88
    acetone 61.26
    n-butanol 4.26
    acetonitrile 26.16
    DMF 72.58
    toluene 2.39
    isobutanol 3.93
    1,4-dioxane 89.08
    methyl acetate 28.22
    THF 268.46
    2-butanone 47.38
    n-pentanol 3.75
    sec-butanol 4.99
    n-hexane 0.03
    ethylene glycol 3.6
    NMP 25.03
    cyclohexane 0.11
    DMSO 411.22
    n-butyl acetate 8.97
    n-octanol 2.85
    chloroform 10.15
    n-propyl acetate 11.74
    acetic acid 17.27
    dichloromethane 8.3
    cyclohexanone 42.76
    propylene glycol 4.16
    isopropyl acetate 13.5
    DMAc 144.57
    2-ethoxyethanol 35.62
    isopentanol 5.65
    n-heptane 0.14
    ethyl formate 11.41
    1,2-dichloroethane 11.59
    n-hexanol 3.03
    2-methoxyethanol 61.16
    isobutyl acetate 6.53
    tetrachloromethane 0.77
    n-pentyl acetate 5.0
    transcutol 82.77
    n-heptanol 2.66
    ethylbenzene 1.38
    MIBK 14.05
    2-propoxyethanol 37.06
    tert-butanol 20.77
    MTBE 8.74
    2-butoxyethanol 13.85
    propionic acid 7.46
    o-xylene 2.09
    formic acid 7.96
    diethyl ether 7.05
    m-xylene 1.68
    p-xylene 2.3
    chlorobenzene 3.24
    dimethyl carbonate 22.24
    n-octane 0.09
    formamide 26.46
    cyclopentanone 74.21
    2-pentanone 25.19
    anisole 11.94
    cyclopentyl methyl ether 19.05
    gamma-butyrolactone 63.38
    1-methoxy-2-propanol 44.93
    pyridine 23.65
    3-pentanone 19.67
    furfural 44.81
    n-dodecane 0.19
    diethylene glycol 39.39
    diisopropyl ether 2.03
    tert-amyl alcohol 9.0
    acetylacetone 56.59
    n-hexadecane 0.24
    acetophenone 14.5
    methyl propionate 21.23
    isopentyl acetate 10.19
    trichloroethylene 27.83
    n-nonanol 3.53
    cyclohexanol 6.09
    benzyl alcohol 9.04
    2-ethylhexanol 3.13
    isooctanol 2.92
    dipropyl ether 7.16
    1,2-dichlorobenzene 4.09
    ethyl lactate 9.87
    propylene carbonate 15.34
    n-methylformamide 23.56
    2-pentanol 3.46
    n-pentane 0.03
    1-propoxy-2-propanol 22.09
    1-methoxy-2-propyl acetate 24.81
    2-(2-methoxypropoxy) propanol 25.06
    mesitylene 1.32
    ε-caprolactone 23.69
    p-cymene 1.9
    epichlorohydrin 96.35
    1,1,1-trichloroethane 7.2
    2-aminoethanol 5.65
    morpholine-4-carbaldehyde 60.34
    sulfolane 85.77
    2,2,4-trimethylpentane 0.1
    2-methyltetrahydrofuran 36.2
    n-hexyl acetate 7.43
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 29.74
    sec-butyl acetate 7.8
    tert-butyl acetate 17.87
    decalin 0.17
    glycerin 16.23
    diglyme 71.87
    acrylic acid 8.85
    isopropyl myristate 4.99
    n-butyric acid 10.88
    acetyl acetate 16.26
    di(2-ethylhexyl) phthalate 5.61
    ethyl propionate 13.12
    nitromethane 111.37
    1,2-diethoxyethane 23.09
    benzonitrile 10.13
    trioctyl phosphate 3.76
    1-bromopropane 2.41
    gamma-valerolactone 91.97
    n-decanol 2.9
    triethyl phosphate 9.12
    4-methyl-2-pentanol 3.03
    propionitrile 18.36
    vinylene carbonate 15.3
    1,1,2-trichlorotrifluoroethane 44.27
    DMS 13.69
    cumene 1.12
    2-octanol 1.79
    2-hexanone 16.06
    octyl acetate 5.56
    limonene 2.43
    1,2-dimethoxyethane 101.07
    ethyl orthosilicate 7.89
    tributyl phosphate 5.3
    diacetone alcohol 29.08
    N,N-dimethylaniline 7.22
    acrylonitrile 27.5
    aniline 7.3
    1,3-propanediol 13.65
    bromobenzene 2.82
    dibromomethane 3.3
    1,1,2,2-tetrachloroethane 22.85
    2-methyl-cyclohexyl acetate 9.62
    tetrabutyl urea 9.15
    diisobutyl methanol 3.32
    2-phenylethanol 9.46
    styrene 1.79
    dioctyl adipate 9.2
    dimethyl sulfate 41.73
    ethyl butyrate 10.33
    methyl lactate 17.07
    butyl lactate 6.45
    diethyl carbonate 8.89
    propanediol butyl ether 9.67
    triethyl orthoformate 10.64
    p-tert-butyltoluene 1.92
    methyl 4-tert-butylbenzoate 13.21
    morpholine 76.69
    tert-butylamine 4.15
    n-dodecanol 2.4
    dimethoxymethane 90.97
    ethylene carbonate 15.22
    cyrene 21.66
    2-ethoxyethyl acetate 13.87
    2-ethylhexyl acetate 6.99
    1,2,4-trichlorobenzene 6.72
    4-methylpyridine 16.4
    dibutyl ether 6.06
    2,6-dimethyl-4-heptanol 3.32
    DEF 24.67
    dimethyl isosorbide 44.29
    tetrachloroethylene 9.91
    eugenol 14.14
    triacetin 15.95
    span 80 11.64
    1,4-butanediol 4.43
    1,1-dichloroethane 6.51
    2-methyl-1-pentanol 4.21
    methyl formate 22.31
    2-methyl-1-butanol 4.08
    n-decane 0.29
    butyronitrile 9.24
    3,7-dimethyl-1-octanol 4.06
    1-chlorooctane 1.55
    1-chlorotetradecane 0.83
    n-nonane 0.19
    undecane 0.23
    tert-butylcyclohexane 0.16
    cyclooctane 0.06
    cyclopentanol 8.91
    tetrahydropyran 32.59
    tert-amyl methyl ether 6.16
    2,5,8-trioxanonane 56.74
    1-hexene 0.26
    2-isopropoxyethanol 20.56
    2,2,2-trifluoroethanol 10.22
    methyl butyrate 16.02

    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