Pinobanksin 3-acetate

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  • Identifiers

    CAS number
    52117-69-8

    Molecular formula
    C17H14O6

    SMILES
    CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3

    Safety labels

  • Odor profile

    Fragrance
    Odorless 59.33%
    Phenolic 37.28%
    Balsamic 30.03%
    Sweet 26.46%
    Vanilla 26.06%
    Spicy 24.74%
    Bitter 22.29%
    Aromatic 20.99%
    Burnt 20.18%
    Powdery 20.01%

     

    Flavor
    Bitter 82.06%
    Odorless 26.21%
    Bland 21.56%
    Sweet-like 20.55%
    Ethyl benzoate 20.33%
    Lovage 20.15%
    Parsley 20.09%
    Aniseed 19.79%
    Cedarleaf 19.67%
    Orange flower 19.65%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.98 (neutral)

    Molecular weight
    314.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    520°C

    Flash point

    • 221.31 ˚C est.

  • Synonyms

    • 52117-69-8
    • Pinobanksin 3-acetate
    • DTXSID80200127
    • 4H-1-Benzopyran-4-one, 3-(acetyloxy)-2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2R-trans)-
    • GlyTouCan:G44817GR
    • RefChem:1048643
    • DTXCID80122618
    • G44817GR
    • 3-O-Acetylpinobanksin
    • Pinobanksin 3-O-acetate
    • Pinobanksin acetate
    • [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate
    • (2R-trans)-3-(Acetyloxy)-2,3-dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzo pyran-4-one
    • Pinobanksin-3-acetate
    • (2R,3R)-5,7-Dihydroxy-4-oxo-2-phenylchroman-3-yl acetate
    • 3-Acetylpinobanksin
    • rac-Pinobanksin Acetate
    • 3-O-acetyl pinobanksin
    • pinobanksin-3-O-acetate
    • orb1683579
    • SCHEMBL2438615
    • 3-O-Acetylpinobanksin; Pinobanksin 3-O-acetate; Pinobanksin 3-acetate
    • CHEMBL1094265
    • CHEBI:80490
    • MSK7410
    • HY-N1854
    • AKOS030553614
    • (2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl acetate
    • (2R-trans)-3-(Acetyloxy)-2,3-dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one
    • 4H-1-Benzopyran-4-one,3-(acetyloxy)-2,3-dihydro-5,7-dihydroxy-2-phenyl-,(2R,3R)-
    • DA-69989
    • FP157208
    • MS-24604
    • CS-0017723
    • E87108
    • Q27149541
    • [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-chroman-3-yl] acetate
    • 52117-69-8

  • Applications

    Pinobanksin 3-acetate (CAS 52117-69-8) is a flavonoid-derived ester that may be used as a synthetic building block and intermediate in flavonoid-based synthesis. In industrial contexts, it may be evaluated for use as a fragrance ingredient or aroma precursor in perfumery, as a specialty additive in cosmetics/personal care formulations, as a starting material for pharmaceutical and agrochemical research, and as a functional additive in coatings, inks, and polymer systems to introduce aromatic functionality. It should be noted that actual applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.78
    methanol 33.7
    isopropanol 18.34
    water 0.04
    ethyl acetate 31.59
    n-propanol 15.84
    acetone 185.53
    n-butanol 14.31
    acetonitrile 58.45
    DMF 326.6
    toluene 2.93
    isobutanol 11.26
    1,4-dioxane 83.11
    methyl acetate 49.13
    THF 355.19
    2-butanone 78.63
    n-pentanol 9.09
    sec-butanol 12.44
    n-hexane 0.09
    ethylene glycol 15.25
    NMP 197.71
    cyclohexane 0.34
    DMSO 1385.93
    n-butyl acetate 15.3
    n-octanol 4.46
    chloroform 19.78
    n-propyl acetate 19.42
    acetic acid 69.33
    dichloromethane 17.72
    cyclohexanone 81.17
    propylene glycol 16.37
    isopropyl acetate 17.96
    DMAc 401.61
    2-ethoxyethanol 60.55
    isopentanol 14.97
    n-heptane 0.14
    ethyl formate 30.59
    1,2-dichloroethane 26.35
    n-hexanol 5.57
    2-methoxyethanol 150.87
    isobutyl acetate 8.92
    tetrachloromethane 1.68
    n-pentyl acetate 7.06
    transcutol 111.37
    n-heptanol 3.91
    ethylbenzene 2.07
    MIBK 22.85
    2-propoxyethanol 51.97
    tert-butanol 27.18
    MTBE 9.02
    2-butoxyethanol 20.75
    propionic acid 25.47
    o-xylene 3.05
    formic acid 41.06
    diethyl ether 12.42
    m-xylene 2.48
    p-xylene 2.96
    chlorobenzene 5.59
    dimethyl carbonate 43.12
    n-octane 0.07
    formamide 93.64
    cyclopentanone 164.64
    2-pentanone 51.1
    anisole 16.9
    cyclopentyl methyl ether 34.88
    gamma-butyrolactone 141.9
    1-methoxy-2-propanol 99.33
    pyridine 40.53
    3-pentanone 32.96
    furfural 86.68
    n-dodecane 0.2
    diethylene glycol 61.64
    diisopropyl ether 2.34
    tert-amyl alcohol 15.42
    acetylacetone 79.19
    n-hexadecane 0.24
    acetophenone 22.77
    methyl propionate 44.2
    isopentyl acetate 14.01
    trichloroethylene 50.01
    n-nonanol 4.8
    cyclohexanol 16.67
    benzyl alcohol 16.8
    2-ethylhexanol 4.94
    isooctanol 4.0
    dipropyl ether 8.51
    1,2-dichlorobenzene 7.06
    ethyl lactate 21.75
    propylene carbonate 42.93
    n-methylformamide 111.65
    2-pentanol 8.2
    n-pentane 0.1
    1-propoxy-2-propanol 32.57
    1-methoxy-2-propyl acetate 35.69
    2-(2-methoxypropoxy) propanol 39.01
    mesitylene 1.71
    ε-caprolactone 52.65
    p-cymene 2.57
    epichlorohydrin 154.19
    1,1,1-trichloroethane 12.11
    2-aminoethanol 21.08
    morpholine-4-carbaldehyde 147.42
    sulfolane 264.29
    2,2,4-trimethylpentane 0.18
    2-methyltetrahydrofuran 64.21
    n-hexyl acetate 11.31
    isooctane 0.11
    2-(2-butoxyethoxy)ethanol 42.26
    sec-butyl acetate 11.24
    tert-butyl acetate 19.79
    decalin 0.31
    glycerin 52.32
    diglyme 92.92
    acrylic acid 31.59
    isopropyl myristate 6.37
    n-butyric acid 29.87
    acetyl acetate 23.06
    di(2-ethylhexyl) phthalate 9.74
    ethyl propionate 21.87
    nitromethane 237.67
    1,2-diethoxyethane 21.35
    benzonitrile 16.24
    trioctyl phosphate 6.73
    1-bromopropane 6.43
    gamma-valerolactone 163.45
    n-decanol 3.89
    triethyl phosphate 13.54
    4-methyl-2-pentanol 5.51
    propionitrile 33.44
    vinylene carbonate 35.64
    1,1,2-trichlorotrifluoroethane 107.86
    DMS 22.66
    cumene 1.64
    2-octanol 2.49
    2-hexanone 26.02
    octyl acetate 8.5
    limonene 3.74
    1,2-dimethoxyethane 115.79
    ethyl orthosilicate 10.77
    tributyl phosphate 9.46
    diacetone alcohol 48.82
    N,N-dimethylaniline 11.68
    acrylonitrile 54.07
    aniline 14.24
    1,3-propanediol 40.85
    bromobenzene 4.28
    dibromomethane 8.64
    1,1,2,2-tetrachloroethane 41.06
    2-methyl-cyclohexyl acetate 14.03
    tetrabutyl urea 16.26
    diisobutyl methanol 3.82
    2-phenylethanol 15.56
    styrene 2.65
    dioctyl adipate 14.03
    dimethyl sulfate 98.47
    ethyl butyrate 15.76
    methyl lactate 48.75
    butyl lactate 13.16
    diethyl carbonate 13.1
    propanediol butyl ether 20.37
    triethyl orthoformate 14.22
    p-tert-butyltoluene 2.26
    methyl 4-tert-butylbenzoate 19.96
    morpholine 108.67
    tert-butylamine 6.47
    n-dodecanol 3.08
    dimethoxymethane 150.64
    ethylene carbonate 31.45
    cyrene 41.94
    2-ethoxyethyl acetate 15.81
    2-ethylhexyl acetate 9.93
    1,2,4-trichlorobenzene 12.19
    4-methylpyridine 30.67
    dibutyl ether 6.28
    2,6-dimethyl-4-heptanol 3.82
    DEF 62.76
    dimethyl isosorbide 63.04
    tetrachloroethylene 19.99
    eugenol 20.95
    triacetin 22.94
    span 80 20.34
    1,4-butanediol 11.27
    1,1-dichloroethane 13.5
    2-methyl-1-pentanol 9.08
    methyl formate 87.33
    2-methyl-1-butanol 11.73
    n-decane 0.28
    butyronitrile 24.97
    3,7-dimethyl-1-octanol 5.59
    1-chlorooctane 1.86
    1-chlorotetradecane 0.99
    n-nonane 0.19
    undecane 0.24
    tert-butylcyclohexane 0.21
    cyclooctane 0.11
    cyclopentanol 26.6
    tetrahydropyran 45.19
    tert-amyl methyl ether 9.32
    2,5,8-trioxanonane 74.17
    1-hexene 0.74
    2-isopropoxyethanol 30.33
    2,2,2-trifluoroethanol 27.83
    methyl butyrate 30.65

    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