Panduratin A

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  • Identifiers

    CAS number
    89837-52-5

    Molecular formula
    C26H30O4

    SMILES
    CC1=CC[C@H]([C@@H]([C@@H]1CC=C(C)C)C(=O)C2=C(C=C(C=C2O)OC)O)C3=CC=CC=C3

    Safety labels

  • Odor profile

    Fragrance
    Sweet 41.68%
    Spicy 40.69%
    Floral 38.12%
    Fresh 36.94%
    Balsamic 36.4%
    Woody 34.71%
    Fruity 33.21%
    Herbal 32.76%
    Green 28.12%
    Citrus 24.82%

     

    Flavor
    Bitter 74.25%
    Herbal 21.04%
    Cedarleaf 20.14%
    Lovage 19.54%
    Heather 19.23%
    Broom 18.9%
    Genet 18.78%
    Parsley 18.54%
    Basil 18.3%
    Nitrile 18.26%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.0

    pKa est.
    8.84 (weak base)

    Molecular weight
    406.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    549°C

    Flash point

    • 201.22 ˚C est.

  • Synonyms

    • Panduratin A
    • 89837-52-5
    • Panoid
    • 27N2BIM2CR
    • (2,6-dihydroxy-4-methoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
    • DTXSID20237917
    • Methanone, (2,6-dihydroxy-4-methoxyphenyl)((1R,2S,6R)-3-methyl-2-(3-methyl-2-buten-1-yl)-6-phenyl-3-cyclohexen-1-yl)-, rel-
    • Methanone, (2,6-dihydroxy-4-methoxyphenyl)((1R,2S,6R)-3-methyl-2-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexen-1-yl)-, rel-
    • Methanone, (2,6-dihydroxy-4-methoxyphenyl)(3-methyl-2-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexen-1-yl)-, (1alpha,2alpha,6beta)-
    • (2,6-dihydroxy-4-methoxyphenyl)-((1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl)methanone
    • RefChem:169862
    • DTXCID70160408
    • (+/-)-Panduratin A
    • CHEMBL379110
    • rel-(2,6-Dihydroxy-4-methoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
    • (-)-panduratin A
    • UNII-27N2BIM2CR
    • SCHEMBL464699
    • orb1695758
    • CHEBI:66725
    • GLXC-20588
    • (+/-)-Panduratin A (>80%)
    • BDBM50185449
    • HY-N11722
    • AKOS040753425
    • CCG-205910
    • NCGC00488548-01
    • Methanone, (2,6-dihydroxy-4-methoxyphenyl)(3-methyl-2-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexen-1-yl)-, (1alpha,2alpha,6beta)-(+/-)-
    • ( inverted exclamation markA)-Panduratin A (>80%)
    • Q27135347
    • (2,6-dihydroxy-4-methoxy-phenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenyl-cyclohex-3-en-1-yl]methanone
    • (2,6-Dihydroxy-4-methoxyphenyl)[(1R,2R,3S)-4-methyl-3-(3-methylbut-2-en-1-yl)-1,2,3,6-tetrahydro[1,1'-biphenyl]-2-yl]methanone
    • METHANONE, (2,6-DIHYDROXY-4-METHOXYPHENYL)(3-METHYL-2-(3-METHYL-2-BUTENYL)-6-PHENYL-3-CYCLOHEXEN-1-YL)-, (1.ALPHA.,2.ALPHA.,6.BETA.)-
    • METHANONE, (2,6-DIHYDROXY-4-METHOXYPHENYL)(3-METHYL-2-(3-METHYL-2-BUTENYL)-6-PHENYL-3-CYCLOHEXEN-1-YL)-, (1.ALPHA.,2.ALPHA.,6.BETA.)-(+/-)-
    • Methanone, (2,6-dihydroxy-4-methoxyphenyl)[(1R,2S,6R)-3-methyl-2-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexen-1-yl]-
    • 89837-52-5

  • Applications

    Panduratin A (CAS 89837-52-5) is a natural product isolated from Kaempferia pandurata and is widely evaluated for cosmetics and personal care applications, as well as involvement in fragrance research and perfumery as a biologically active plant-derived constituent; it is also considered a precursor and reference compound in natural product pharmacology research and in analytical quality control of botanical extracts. In agriculture, panduratin A has been evaluated for plant protection applications based on plant-derived bioactivity, and in industrial R&D it may serve as a reference marker for analytical characterization and quality control of botanical materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 44.22
    methanol 28.59
    isopropanol 44.62
    water 0.0
    ethyl acetate 103.78
    n-propanol 75.85
    acetone 172.91
    n-butanol 62.13
    acetonitrile 29.39
    DMF 252.02
    toluene 82.42
    isobutanol 52.13
    1,4-dioxane 178.06
    methyl acetate 98.58
    THF 581.37
    2-butanone 185.99
    n-pentanol 42.21
    sec-butanol 64.54
    n-hexane 1.67
    ethylene glycol 5.16
    NMP 280.28
    cyclohexane 4.02
    DMSO 318.9
    n-butyl acetate 55.52
    n-octanol 12.0
    chloroform 401.71
    n-propyl acetate 49.07
    acetic acid 65.85
    dichloromethane 293.21
    cyclohexanone 211.71
    propylene glycol 29.19
    isopropyl acetate 67.52
    DMAc 411.46
    2-ethoxyethanol 79.9
    isopentanol 48.75
    n-heptane 1.21
    ethyl formate 37.03
    1,2-dichloroethane 189.18
    n-hexanol 38.95
    2-methoxyethanol 142.23
    isobutyl acetate 34.91
    tetrachloromethane 19.83
    n-pentyl acetate 36.92
    transcutol 295.56
    n-heptanol 17.95
    ethylbenzene 23.39
    MIBK 73.37
    2-propoxyethanol 122.0
    tert-butanol 51.89
    MTBE 60.15
    2-butoxyethanol 58.25
    propionic acid 58.07
    o-xylene 32.9
    formic acid 13.85
    diethyl ether 71.02
    m-xylene 36.46
    p-xylene 25.47
    chlorobenzene 89.06
    dimethyl carbonate 72.46
    n-octane 0.46
    formamide 29.56
    cyclopentanone 349.95
    2-pentanone 136.01
    anisole 66.21
    cyclopentyl methyl ether 148.46
    gamma-butyrolactone 260.87
    1-methoxy-2-propanol 160.85
    pyridine 182.64
    3-pentanone 109.84
    furfural 159.55
    n-dodecane 0.42
    diethylene glycol 56.74
    diisopropyl ether 13.99
    tert-amyl alcohol 57.65
    acetylacetone 166.33
    n-hexadecane 0.52
    acetophenone 68.25
    methyl propionate 122.22
    isopentyl acetate 55.22
    trichloroethylene 443.55
    n-nonanol 13.28
    cyclohexanol 68.15
    benzyl alcohol 64.13
    2-ethylhexanol 22.33
    isooctanol 16.03
    dipropyl ether 32.12
    1,2-dichlorobenzene 67.37
    ethyl lactate 41.53
    propylene carbonate 98.98
    n-methylformamide 71.62
    2-pentanol 41.03
    n-pentane 1.93
    1-propoxy-2-propanol 89.92
    1-methoxy-2-propyl acetate 113.67
    2-(2-methoxypropoxy) propanol 76.41
    mesitylene 14.75
    ε-caprolactone 160.0
    p-cymene 12.04
    epichlorohydrin 422.29
    1,1,1-trichloroethane 127.41
    2-aminoethanol 24.05
    morpholine-4-carbaldehyde 226.75
    sulfolane 375.14
    2,2,4-trimethylpentane 1.79
    2-methyltetrahydrofuran 229.74
    n-hexyl acetate 41.88
    isooctane 1.06
    2-(2-butoxyethoxy)ethanol 94.06
    sec-butyl acetate 38.61
    tert-butyl acetate 71.58
    decalin 2.4
    glycerin 43.18
    diglyme 172.3
    acrylic acid 51.46
    isopropyl myristate 16.45
    n-butyric acid 85.51
    acetyl acetate 62.69
    di(2-ethylhexyl) phthalate 23.92
    ethyl propionate 52.52
    nitromethane 147.59
    1,2-diethoxyethane 69.74
    benzonitrile 48.01
    trioctyl phosphate 15.0
    1-bromopropane 92.59
    gamma-valerolactone 370.78
    n-decanol 9.17
    triethyl phosphate 27.82
    4-methyl-2-pentanol 22.47
    propionitrile 42.09
    vinylene carbonate 81.32
    1,1,2-trichlorotrifluoroethane 270.12
    DMS 67.66
    cumene 12.83
    2-octanol 9.84
    2-hexanone 61.85
    octyl acetate 22.93
    limonene 19.62
    1,2-dimethoxyethane 123.99
    ethyl orthosilicate 25.67
    tributyl phosphate 18.31
    diacetone alcohol 109.01
    N,N-dimethylaniline 42.65
    acrylonitrile 54.29
    aniline 104.8
    1,3-propanediol 49.18
    bromobenzene 92.51
    dibromomethane 163.12
    1,1,2,2-tetrachloroethane 371.34
    2-methyl-cyclohexyl acetate 45.09
    tetrabutyl urea 27.03
    diisobutyl methanol 13.02
    2-phenylethanol 58.89
    styrene 30.93
    dioctyl adipate 36.1
    dimethyl sulfate 129.97
    ethyl butyrate 41.83
    methyl lactate 82.08
    butyl lactate 43.14
    diethyl carbonate 30.34
    propanediol butyl ether 52.3
    triethyl orthoformate 37.0
    p-tert-butyltoluene 11.92
    methyl 4-tert-butylbenzoate 57.1
    morpholine 267.0
    tert-butylamine 20.94
    n-dodecanol 6.29
    dimethoxymethane 208.76
    ethylene carbonate 68.84
    cyrene 85.28
    2-ethoxyethyl acetate 71.78
    2-ethylhexyl acetate 42.81
    1,2,4-trichlorobenzene 106.94
    4-methylpyridine 161.31
    dibutyl ether 16.28
    2,6-dimethyl-4-heptanol 13.02
    DEF 129.9
    dimethyl isosorbide 140.11
    tetrachloroethylene 146.9
    eugenol 54.93
    triacetin 61.99
    span 80 55.72
    1,4-butanediol 14.43
    1,1-dichloroethane 159.98
    2-methyl-1-pentanol 40.53
    methyl formate 53.03
    2-methyl-1-butanol 58.54
    n-decane 0.83
    butyronitrile 40.95
    3,7-dimethyl-1-octanol 16.58
    1-chlorooctane 7.77
    1-chlorotetradecane 2.51
    n-nonane 0.69
    undecane 0.57
    tert-butylcyclohexane 1.98
    cyclooctane 1.12
    cyclopentanol 87.01
    tetrahydropyran 205.9
    tert-amyl methyl ether 51.99
    2,5,8-trioxanonane 120.07
    1-hexene 12.07
    2-isopropoxyethanol 60.4
    2,2,2-trifluoroethanol 19.15
    methyl butyrate 60.21

    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