rel-(6aR,13aR,14dR,14eR)-6a,13a,14d,14e-Tetrahydro-6a,13a-dihydroxy-1,8-diphenylnaphtho[8,1,2-hij]naphtho[8a(2),1a(2),2a(2):7,8,1][2]benzopyrano[5,4,3-cde][2]benzopyran-7,14-dione

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  • Identifiers

    CAS number
    221287-38-3

    Molecular formula
    C38H22O6

    SMILES
    C1=CC=C(C=C1)C2=C3C4=C(C=C2)C=CC5=C4[C@@H]6[C@H]7C8=C(C=CC9=C8C(=C(C=C9)C1=CC=CC=C1)C(=O)[C@]7(O5)O)O[C@@]6(C3=O)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 38.92%
    Floral 38.66%
    Sweet 32.04%
    Odorless 31.96%
    Balsamic 31.9%
    Powdery 27.55%
    Spicy 26.44%
    Green 26.35%
    Phenolic 26.16%
    Neroli 25.36%

     

    Flavor
    Bitter 97.86%
    Sweet-like 16.93%
    Cedarleaf 16.9%
    Very strong 16.73%
    Lovage 16.53%
    Indole 16.53%
    Nitrile 16.51%
    Moth ball 15.77%
    Rotten 15.74%
    Naphthelene 15.6%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.7

    pKa est.
    5.06 (weak acid)

    Molecular weight
    574.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2587°C

    Flash point

    • 291.49 ˚C est.

  • Synonyms

    • DTXSID801099145
    • 221287-38-3
    • rel-(6aR,13aR,14dR,14eR)-6a,13a,14d,14e-Tetrahydro-6a,13a-dihydroxy-1,8-diphenylnaphtho[8,1,2-hij]naphtho[8a(2),1a(2),2a(2):7,8,1][2]benzopyrano[5,4,3-cde][2]benzopyran-7,14-dione
    • 221287-38-3

  • Applications

    rel-(6aR,13aR,14dR,14eR)-6a,13a,14d,14e-Tetrahydro-6a,13a-dihydroxy-1,8-diphenylnaphtho[8,1,2-hij]naphtho[8a(2),1a(2),2a(2):7,8,1][2]benzopyrano[5,4,3-cde][2]benzopyran-7,14-dione, CAS number: 221287-38-3, is primarily used as a chiral, polycyclic intermediate in pharmaceutical synthesis and in the development of natural-product-like scaffolds. It can serve as a dye or pigment precursor for inks, coatings, and plastics. The compound may act as a UV stabilizer or antioxidant additive in polymer formulations. It is also being explored as a building block for organic electronics, photonics, and fluorescence-based sensing in research settings. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.32
    methanol 0.57
    isopropanol 0.21
    water 0.01
    ethyl acetate 1.36
    n-propanol 0.33
    acetone 1.55
    n-butanol 0.27
    acetonitrile 0.49
    DMF 9.2
    toluene 1.0
    isobutanol 0.19
    1,4-dioxane 2.71
    methyl acetate 1.66
    THF 6.89
    2-butanone 1.63
    n-pentanol 0.21
    sec-butanol 0.18
    n-hexane 0.01
    ethylene glycol 0.64
    NMP 11.96
    cyclohexane 0.02
    DMSO 3.87
    n-butyl acetate 1.23
    n-octanol 0.33
    chloroform 2.75
    n-propyl acetate 1.04
    acetic acid 2.36
    dichloromethane 2.29
    cyclohexanone 3.36
    propylene glycol 0.4
    isopropyl acetate 1.2
    DMAc 11.93
    2-ethoxyethanol 1.25
    isopentanol 0.21
    n-heptane 0.03
    ethyl formate 1.19
    1,2-dichloroethane 1.22
    n-hexanol 0.22
    2-methoxyethanol 2.6
    isobutyl acetate 0.57
    tetrachloromethane 0.33
    n-pentyl acetate 1.69
    transcutol 3.24
    n-heptanol 0.36
    ethylbenzene 0.37
    MIBK 0.83
    2-propoxyethanol 2.23
    tert-butanol 0.19
    MTBE 0.25
    2-butoxyethanol 1.75
    propionic acid 1.59
    o-xylene 0.6
    formic acid 2.14
    diethyl ether 0.41
    m-xylene 0.64
    p-xylene 0.43
    chlorobenzene 1.03
    dimethyl carbonate 4.35
    n-octane 0.02
    formamide 2.63
    cyclopentanone 7.41
    2-pentanone 1.28
    anisole 1.06
    cyclopentyl methyl ether 1.76
    gamma-butyrolactone 10.68
    1-methoxy-2-propanol 1.91
    pyridine 4.22
    3-pentanone 1.27
    furfural 7.89
    n-dodecane 0.02
    diethylene glycol 2.16
    diisopropyl ether 0.15
    tert-amyl alcohol 0.18
    acetylacetone 3.58
    n-hexadecane 0.03
    acetophenone 2.06
    methyl propionate 2.35
    isopentyl acetate 1.06
    trichloroethylene 5.11
    n-nonanol 0.42
    cyclohexanol 0.36
    benzyl alcohol 1.11
    2-ethylhexanol 0.23
    isooctanol 0.31
    dipropyl ether 0.62
    1,2-dichlorobenzene 1.04
    ethyl lactate 1.27
    propylene carbonate 3.71
    n-methylformamide 3.22
    2-pentanol 0.17
    n-pentane 0.02
    1-propoxy-2-propanol 1.64
    1-methoxy-2-propyl acetate 3.24
    2-(2-methoxypropoxy) propanol 2.12
    mesitylene 0.33
    ε-caprolactone 3.87
    p-cymene 0.36
    epichlorohydrin 6.27
    1,1,1-trichloroethane 0.99
    2-aminoethanol 0.64
    morpholine-4-carbaldehyde 10.38
    sulfolane 12.97
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.62
    n-hexyl acetate 1.45
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 2.23
    sec-butyl acetate 0.71
    tert-butyl acetate 1.17
    decalin 0.02
    glycerin 1.7
    diglyme 4.36
    acrylic acid 3.19
    isopropyl myristate 0.65
    n-butyric acid 1.57
    acetyl acetate 1.76
    di(2-ethylhexyl) phthalate 1.09
    ethyl propionate 1.19
    nitromethane 5.41
    1,2-diethoxyethane 1.45
    benzonitrile 1.34
    trioctyl phosphate 0.71
    1-bromopropane 0.38
    gamma-valerolactone 12.49
    n-decanol 0.29
    triethyl phosphate 0.95
    4-methyl-2-pentanol 0.14
    propionitrile 0.64
    vinylene carbonate 5.19
    1,1,2-trichlorotrifluoroethane 9.34
    DMS 3.21
    cumene 0.23
    2-octanol 0.26
    2-hexanone 0.87
    octyl acetate 0.91
    limonene 0.34
    1,2-dimethoxyethane 2.45
    ethyl orthosilicate 0.82
    tributyl phosphate 0.76
    diacetone alcohol 1.68
    N,N-dimethylaniline 0.94
    acrylonitrile 1.68
    aniline 1.3
    1,3-propanediol 0.83
    bromobenzene 0.99
    dibromomethane 0.95
    1,1,2,2-tetrachloroethane 3.3
    2-methyl-cyclohexyl acetate 1.09
    tetrabutyl urea 1.52
    diisobutyl methanol 0.19
    2-phenylethanol 1.24
    styrene 0.45
    dioctyl adipate 1.29
    dimethyl sulfate 8.37
    ethyl butyrate 1.18
    methyl lactate 3.1
    butyl lactate 1.99
    diethyl carbonate 0.98
    propanediol butyl ether 1.41
    triethyl orthoformate 1.2
    p-tert-butyltoluene 0.34
    methyl 4-tert-butylbenzoate 2.64
    morpholine 2.72
    tert-butylamine 0.09
    n-dodecanol 0.21
    dimethoxymethane 4.7
    ethylene carbonate 3.3
    cyrene 3.0
    2-ethoxyethyl acetate 3.11
    2-ethylhexyl acetate 0.95
    1,2,4-trichlorobenzene 1.86
    4-methylpyridine 2.86
    dibutyl ether 0.47
    2,6-dimethyl-4-heptanol 0.19
    DEF 2.87
    dimethyl isosorbide 4.28
    tetrachloroethylene 2.46
    eugenol 2.58
    triacetin 2.87
    span 80 1.91
    1,4-butanediol 0.33
    1,1-dichloroethane 0.84
    2-methyl-1-pentanol 0.18
    methyl formate 3.28
    2-methyl-1-butanol 0.21
    n-decane 0.04
    butyronitrile 0.43
    3,7-dimethyl-1-octanol 0.29
    1-chlorooctane 0.22
    1-chlorotetradecane 0.1
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.02
    cyclooctane 0.02
    cyclopentanol 0.63
    tetrahydropyran 1.03
    tert-amyl methyl ether 0.34
    2,5,8-trioxanonane 3.34
    1-hexene 0.08
    2-isopropoxyethanol 0.8
    2,2,2-trifluoroethanol 1.94
    methyl butyrate 1.35

    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