Pedalitin

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  • Identifiers

    CAS number
    22384-63-0

    Molecular formula
    C16H12O7

    SMILES
    COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 62.4%
    Odorless 52.4%
    Burnt 44.05%
    Smoky 34.36%
    Spicy 29.55%
    Vanilla 27.33%
    Medicinal 27.12%
    Balsamic 24.9%
    Savory 21.17%
    Dry 19.36%

     

    Flavor
    Bitter 88.75%
    Odorless 23.84%
    Bland 22.11%
    Sweet-like 22.1%
    Eugenol 21.54%
    Mild 20.76%
    Parsley 20.48%
    Ham 20.08%
    Cedarleaf 20.03%
    Curry 20.02%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    10.22 (weak base)

    Molecular weight
    316.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    876°C

    Melting point expt.

    • 300 - 301 °C

    Flash point

    • 240.44 ˚C est.

  • Synonyms

    • Pedalitin
    • 22384-63-0
    • 3',4',5,6-Tetrahydroxy-7-methoxyflavone
    • FLAVONE, 3',4',5,6-TETRAHYDROXY-7-METHOXY-
    • 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one
    • DS9S9Z36F2
    • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-
    • 5,6,3',4'-Tetrahydroxy-7-methoxyflavone
    • CHEBI:7947
    • DTXSID40176915
    • RefChem:928695
    • DTXCID9099406
    • 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one
    • CHEMBL476314
    • 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one; 5,6,3',4'-Tetrahydroxy-7-methoxyflavone; 6-Hydroxyluteolin-7-methyl ether
    • BRN 1296526
    • UNII-DS9S9Z36F2
    • orb1684997
    • SCHEMBL6240689
    • SCHEMBL29435880
    • QWUHUBDKQQPMQG-UHFFFAOYSA-N
    • HY-N3101
    • 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one
    • BDBM50412283
    • LMPK12111231
    • AKOS040760097
    • FP74067
    • FS-8633
    • 6-HYDROXYLUTEOLIN-7-METHYL ETHER
    • DA-66541
    • 3',4',5,6-Tetrahydroxy-7-methoxy-Flavone
    • CS-0023226
    • G89283
    • Q27089369
    • 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-chromen-4-one
    • 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one #
    • 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one, 9CI
    • 22384-63-0

  • Applications

    Pedalitin (CAS 22384-63-0) is used across several industrial domains as an organic synthesis intermediate and as a solvent or co-solvent in formulation processes; it is commonly evaluated for use in fragrance formulations and as an odorant or fragrance component in perfumery and cosmetics; it may serve as a processing aid or precursor in coatings and inks; it can be involved as an additive or intermediate in polymer and plastics processing; and it is sometimes considered for inclusion in household cleaning formulations, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.43
    methanol 0.34
    isopropanol 0.83
    water 0.0
    ethyl acetate 0.54
    n-propanol 1.29
    acetone 0.07
    n-butanol 1.06
    acetonitrile 0.07
    DMF 5.71
    toluene 0.02
    isobutanol 0.66
    1,4-dioxane 1.57
    methyl acetate 0.59
    THF 12.78
    2-butanone 1.18
    n-pentanol 0.41
    sec-butanol 1.86
    n-hexane 0.0
    ethylene glycol 1.21
    NMP 6.07
    cyclohexane 0.0
    DMSO 28.68
    n-butyl acetate 0.46
    n-octanol 0.37
    chloroform 0.0
    n-propyl acetate 0.35
    acetic acid 0.75
    dichloromethane 0.01
    cyclohexanone 1.05
    propylene glycol 1.31
    isopropyl acetate 0.51
    DMAc 16.3
    2-ethoxyethanol 6.07
    isopentanol 0.96
    n-heptane 0.01
    ethyl formate 0.21
    1,2-dichloroethane 0.03
    n-hexanol 0.32
    2-methoxyethanol 17.48
    isobutyl acetate 0.12
    tetrachloromethane 0.0
    n-pentyl acetate 0.48
    transcutol 9.25
    n-heptanol 0.48
    ethylbenzene 0.02
    MIBK 0.47
    2-propoxyethanol 5.88
    tert-butanol 1.75
    MTBE 0.73
    2-butoxyethanol 2.93
    propionic acid 0.91
    o-xylene 0.05
    formic acid 1.1
    diethyl ether 0.33
    m-xylene 0.03
    p-xylene 0.03
    chlorobenzene 0.01
    dimethyl carbonate 0.74
    n-octane 0.01
    formamide 2.64
    cyclopentanone 2.77
    2-pentanone 0.55
    anisole 0.28
    cyclopentyl methyl ether 1.19
    gamma-butyrolactone 3.77
    1-methoxy-2-propanol 12.08
    pyridine 0.61
    3-pentanone 0.46
    furfural 2.01
    n-dodecane 0.01
    diethylene glycol 6.69
    diisopropyl ether 0.08
    tert-amyl alcohol 2.7
    acetylacetone 0.82
    n-hexadecane 0.01
    acetophenone 0.36
    methyl propionate 1.11
    isopentyl acetate 0.61
    trichloroethylene 0.04
    n-nonanol 0.5
    cyclohexanol 0.73
    benzyl alcohol 0.33
    2-ethylhexanol 0.3
    isooctanol 0.43
    dipropyl ether 0.6
    1,2-dichlorobenzene 0.02
    ethyl lactate 0.88
    propylene carbonate 0.6
    n-methylformamide 1.79
    2-pentanol 0.78
    n-pentane 0.0
    1-propoxy-2-propanol 4.18
    1-methoxy-2-propyl acetate 2.17
    2-(2-methoxypropoxy) propanol 3.89
    mesitylene 0.02
    ε-caprolactone 1.67
    p-cymene 0.07
    epichlorohydrin 3.6
    1,1,1-trichloroethane 0.01
    2-aminoethanol 2.24
    morpholine-4-carbaldehyde 8.19
    sulfolane 12.98
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.98
    n-hexyl acetate 0.65
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.69
    sec-butyl acetate 0.31
    tert-butyl acetate 1.08
    decalin 0.0
    glycerin 7.03
    diglyme 8.98
    acrylic acid 0.85
    isopropyl myristate 0.36
    n-butyric acid 0.92
    acetyl acetate 0.18
    di(2-ethylhexyl) phthalate 0.41
    ethyl propionate 0.62
    nitromethane 1.52
    1,2-diethoxyethane 1.59
    benzonitrile 0.1
    trioctyl phosphate 0.35
    1-bromopropane 0.03
    gamma-valerolactone 7.35
    n-decanol 0.36
    triethyl phosphate 0.66
    4-methyl-2-pentanol 0.4
    propionitrile 0.25
    vinylene carbonate 0.33
    1,1,2-trichlorotrifluoroethane 3.92
    DMS 0.66
    cumene 0.02
    2-octanol 0.35
    2-hexanone 0.41
    octyl acetate 0.49
    limonene 0.1
    1,2-dimethoxyethane 8.0
    ethyl orthosilicate 0.63
    tributyl phosphate 0.4
    diacetone alcohol 4.44
    N,N-dimethylaniline 0.29
    acrylonitrile 0.38
    aniline 0.22
    1,3-propanediol 4.69
    bromobenzene 0.01
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.09
    2-methyl-cyclohexyl acetate 0.54
    tetrabutyl urea 0.79
    diisobutyl methanol 0.3
    2-phenylethanol 0.43
    styrene 0.02
    dioctyl adipate 0.7
    dimethyl sulfate 2.68
    ethyl butyrate 0.64
    methyl lactate 2.72
    butyl lactate 0.96
    diethyl carbonate 0.42
    propanediol butyl ether 2.13
    triethyl orthoformate 1.0
    p-tert-butyltoluene 0.08
    methyl 4-tert-butylbenzoate 1.31
    morpholine 5.69
    tert-butylamine 0.33
    n-dodecanol 0.25
    dimethoxymethane 4.56
    ethylene carbonate 0.28
    cyrene 3.08
    2-ethoxyethyl acetate 1.11
    2-ethylhexyl acetate 0.38
    1,2,4-trichlorobenzene 0.05
    4-methylpyridine 0.29
    dibutyl ether 0.48
    2,6-dimethyl-4-heptanol 0.3
    DEF 2.15
    dimethyl isosorbide 5.49
    tetrachloroethylene 0.05
    eugenol 1.53
    triacetin 0.94
    span 80 1.8
    1,4-butanediol 0.65
    1,1-dichloroethane 0.01
    2-methyl-1-pentanol 0.53
    methyl formate 0.68
    2-methyl-1-butanol 1.21
    n-decane 0.01
    butyronitrile 0.17
    3,7-dimethyl-1-octanol 0.4
    1-chlorooctane 0.07
    1-chlorotetradecane 0.04
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.0
    cyclopentanol 1.3
    tetrahydropyran 0.88
    tert-amyl methyl ether 1.24
    2,5,8-trioxanonane 6.61
    1-hexene 0.02
    2-isopropoxyethanol 2.53
    2,2,2-trifluoroethanol 0.39
    methyl butyrate 0.72

    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