Artocarpetin A

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  • Identifiers

    CAS number
    167319-12-2

    Molecular formula
    C21H20O6

    SMILES
    CC(=CCC1=C(C=C(C2=C1OC(=CC2=O)C3=C(C=C(C=C3)O)O)O)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 54.66%
    Spicy 40.13%
    Woody 33.42%
    Odorless 30.18%
    Smoky 29.21%
    Burnt 27.79%
    Fruity 27.59%
    Medicinal 27.28%
    Dry 26.07%
    Sweet 25.73%

     

    Flavor
    Bitter 91.64%
    Odorless 20.87%
    Cedarleaf 20.54%
    Parsley 20.47%
    Bland 19.98%
    Lovage 19.91%
    Ripe apricot 18.88%
    Eugenol 18.83%
    Nitrile 18.82%
    Sweet-like 18.72%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    10.19 (weak base)

    Molecular weight
    368.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    749°C

    Melting point expt.

    • 270 - 271 °C

    Flash point

    • 238.47 ˚C est.

  • Synonyms

    • Artocarpetin A
    • Artocarpetin A?
    • NSC687961
    • 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
    • CHEMBL463111
    • CHEBI:175718
    • DTXSID201121207
    • NSC-687961
    • 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
    • 167319-12-2
    • NCI60_031745
    • 2',4',5-Trihydroxy-7-methoxy-8-prenylflavone
    • 8-(gamma,gamma-dimethylallyl)-5,2',4'-trihydroxy-7-methoxyflavone
    • 2-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
    • 2-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one
    • 167319-12-2

  • Applications

    Artocarpetin A (CAS 167319-12-2) is viewed primarily as an organic synthesis intermediate and building block for the preparation of derivatives in chemical research. In pharmaceutical and agrochemical R&D, it is of interest as a scaffold for exploration of structure-activity relationships and potential biological activity, without implying therapeutic effects. In cosmetics and personal care, it is evaluated for potential use as a fragrance-related ingredient or functional additive in formulations. In industrial manufacturing, it may serve as an intermediate for the synthesis of specialty chemicals or as a starting material in small-scale synthetic routes. It has also been considered for applications in coatings and inks and other material systems in a research context, depending on formulation requirements and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.71
    methanol 1.94
    isopropanol 1.67
    water 0.0
    ethyl acetate 2.22
    n-propanol 2.61
    acetone 5.54
    n-butanol 1.66
    acetonitrile 3.07
    DMF 94.61
    toluene 0.28
    isobutanol 1.81
    1,4-dioxane 8.66
    methyl acetate 6.5
    THF 38.86
    2-butanone 7.68
    n-pentanol 1.62
    sec-butanol 1.8
    n-hexane 0.01
    ethylene glycol 7.07
    NMP 112.85
    cyclohexane 0.01
    DMSO 292.16
    n-butyl acetate 3.02
    n-octanol 0.75
    chloroform 2.04
    n-propyl acetate 3.54
    acetic acid 20.67
    dichloromethane 1.99
    cyclohexanone 10.76
    propylene glycol 16.2
    isopropyl acetate 1.95
    DMAc 125.13
    2-ethoxyethanol 18.91
    isopentanol 1.73
    n-heptane 0.01
    ethyl formate 2.67
    1,2-dichloroethane 2.03
    n-hexanol 0.75
    2-methoxyethanol 49.22
    isobutyl acetate 2.83
    tetrachloromethane 0.13
    n-pentyl acetate 2.57
    transcutol 130.86
    n-heptanol 0.94
    ethylbenzene 0.18
    MIBK 2.49
    2-propoxyethanol 23.13
    tert-butanol 2.81
    MTBE 1.06
    2-butoxyethanol 10.93
    propionic acid 9.75
    o-xylene 0.25
    formic acid 10.96
    diethyl ether 0.48
    m-xylene 0.24
    p-xylene 0.36
    chlorobenzene 0.68
    dimethyl carbonate 8.59
    n-octane 0.01
    formamide 16.48
    cyclopentanone 34.1
    2-pentanone 3.18
    anisole 1.96
    cyclopentyl methyl ether 3.26
    gamma-butyrolactone 57.77
    1-methoxy-2-propanol 36.53
    pyridine 8.02
    3-pentanone 2.57
    furfural 34.66
    n-dodecane 0.02
    diethylene glycol 37.34
    diisopropyl ether 0.18
    tert-amyl alcohol 2.42
    acetylacetone 10.46
    n-hexadecane 0.02
    acetophenone 4.89
    methyl propionate 6.12
    isopentyl acetate 3.74
    trichloroethylene 8.08
    n-nonanol 0.89
    cyclohexanol 1.69
    benzyl alcohol 3.91
    2-ethylhexanol 0.68
    isooctanol 1.04
    dipropyl ether 0.95
    1,2-dichlorobenzene 0.93
    ethyl lactate 8.19
    propylene carbonate 13.9
    n-methylformamide 20.85
    2-pentanol 0.8
    n-pentane 0.01
    1-propoxy-2-propanol 16.22
    1-methoxy-2-propyl acetate 14.55
    2-(2-methoxypropoxy) propanol 22.55
    mesitylene 0.15
    ε-caprolactone 13.81
    p-cymene 0.31
    epichlorohydrin 51.47
    1,1,1-trichloroethane 1.18
    2-aminoethanol 9.65
    morpholine-4-carbaldehyde 94.82
    sulfolane 153.19
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 6.91
    n-hexyl acetate 3.08
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 26.84
    sec-butyl acetate 2.09
    tert-butyl acetate 3.76
    decalin 0.02
    glycerin 51.41
    diglyme 50.14
    acrylic acid 16.05
    isopropyl myristate 1.41
    n-butyric acid 6.43
    acetyl acetate 2.83
    di(2-ethylhexyl) phthalate 3.48
    ethyl propionate 2.97
    nitromethane 60.85
    1,2-diethoxyethane 7.12
    benzonitrile 3.06
    trioctyl phosphate 2.04
    1-bromopropane 0.38
    gamma-valerolactone 87.46
    n-decanol 0.66
    triethyl phosphate 3.36
    4-methyl-2-pentanol 0.74
    propionitrile 2.51
    vinylene carbonate 11.87
    1,1,2-trichlorotrifluoroethane 71.3
    DMS 10.14
    cumene 0.18
    2-octanol 0.52
    2-hexanone 3.59
    octyl acetate 1.95
    limonene 0.36
    1,2-dimethoxyethane 23.51
    ethyl orthosilicate 2.67
    tributyl phosphate 2.86
    diacetone alcohol 16.14
    N,N-dimethylaniline 1.76
    acrylonitrile 6.95
    aniline 1.94
    1,3-propanediol 11.52
    bromobenzene 0.48
    dibromomethane 0.7
    1,1,2,2-tetrachloroethane 7.15
    2-methyl-cyclohexyl acetate 4.04
    tetrabutyl urea 4.98
    diisobutyl methanol 0.69
    2-phenylethanol 3.29
    styrene 0.23
    dioctyl adipate 4.51
    dimethyl sulfate 32.05
    ethyl butyrate 2.94
    methyl lactate 21.28
    butyl lactate 7.75
    diethyl carbonate 2.62
    propanediol butyl ether 15.36
    triethyl orthoformate 3.88
    p-tert-butyltoluene 0.33
    methyl 4-tert-butylbenzoate 9.12
    morpholine 20.25
    tert-butylamine 0.58
    n-dodecanol 0.48
    dimethoxymethane 21.53
    ethylene carbonate 7.45
    cyrene 29.74
    2-ethoxyethyl acetate 9.81
    2-ethylhexyl acetate 2.47
    1,2,4-trichlorobenzene 2.4
    4-methylpyridine 5.2
    dibutyl ether 0.95
    2,6-dimethyl-4-heptanol 0.69
    DEF 9.0
    dimethyl isosorbide 43.09
    tetrachloroethylene 2.18
    eugenol 10.85
    triacetin 13.01
    span 80 12.54
    1,4-butanediol 4.21
    1,1-dichloroethane 0.99
    2-methyl-1-pentanol 1.74
    methyl formate 15.05
    2-methyl-1-butanol 1.76
    n-decane 0.02
    butyronitrile 1.54
    3,7-dimethyl-1-octanol 1.1
    1-chlorooctane 0.17
    1-chlorotetradecane 0.1
    n-nonane 0.01
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.01
    cyclopentanol 4.16
    tetrahydropyran 2.5
    tert-amyl methyl ether 1.15
    2,5,8-trioxanonane 37.95
    1-hexene 0.08
    2-isopropoxyethanol 11.07
    2,2,2-trifluoroethanol 7.56
    methyl butyrate 4.86

    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