10H-Cyclopenta[h]pyrano[3,2-b]xanthene-3-carboxylic acid, 1,2,3,6-tetrahydro-12-(3-hydroperoxy-3-methyl-1-butenyl)-3,7-dihydroxy-10,10-dimethyl-4-(1-methylethenyl)-1,6-dioxo-, methyl ester

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  • Identifiers

    CAS number
    161017-01-2

    Molecular formula
    C31H30O10

    SMILES
    CC(=C)C1=C2C(=C3C(=C1)C(=O)C4=C(O3)C(=C5C(=C4O)C=CC(O5)(C)C)C=CC(C)(C)OO)C(=O)CC2(C(=O)OC)O

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  • Odor profile

    Fragrance
    Sweet 39.71%
    Floral 37.08%
    Fruity 35.23%
    Powdery 31.72%
    Woody 31.19%
    Dry 31.18%
    Musk 29.48%
    Odorless 28.62%
    Citrus 21.13%
    Spicy 20.9%

     

    Flavor
    Bitter 93.59%
    Odorless 26.35%
    Bland 24.73%
    Cedarleaf 19.06%
    Sweet-like 18.67%
    Parsley 18.63%
    Heather 18.05%
    Broom 17.94%
    Lovage 17.9%
    Ripe apricot 17.61%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    7.67 (neutral)

    Molecular weight
    562.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2611°C

    Flash point

    • 285.7 ˚C est.

  • Synonyms

    • DTXSID101098603
    • 10H-Cyclopenta[h]pyrano[3,2-b]xanthene-3-carboxylic acid, 1,2,3,6-tetrahydro-12-(3-hydroperoxy-3-methyl-1-butenyl)-3,7-dihydroxy-10,10-dimethyl-4-(1-methylethenyl)-1,6-dioxo-, methyl ester
    • 161017-01-2
    • 161017-01-2

  • Applications

    CAS 161017-01-2 corresponds to the compound 10H-Cyclopenta[h]pyrano[3,2-b]xanthene-3-carboxylic acid, 1,2,3,6-tetrahydro-12-(3-hydroperoxy-3-methyl-1-butenyl)-3,7-dihydroxy-10,10-dimethyl-4-(1-methylethenyl)-1,6-dioxo-, methyl ester. In real-world use, it is typically regarded as an intermediate building block for polycyclic aromatic frameworks and is commonly employed in organic synthesis. Practical applications span: as a dye/pigment precursor for coatings and inks; as a synthetic intermediate in pharmaceutical and agrochemical research; as a building block for specialty polymers and optically active materials in electronics and sensing; and it may be evaluated as a chromophore-containing additive or scaffold, depending on formulation limits and regulatory compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.19
    methanol 19.74
    isopropanol 5.64
    water 0.02
    ethyl acetate 17.57
    n-propanol 9.53
    acetone 37.18
    n-butanol 5.31
    acetonitrile 18.7
    DMF 210.5
    toluene 3.51
    isobutanol 5.33
    1,4-dioxane 47.17
    methyl acetate 35.04
    THF 112.83
    2-butanone 31.05
    n-pentanol 5.03
    sec-butanol 5.42
    n-hexane 0.13
    ethylene glycol 9.27
    NMP 269.48
    cyclohexane 0.19
    DMSO 150.08
    n-butyl acetate 10.57
    n-octanol 2.53
    chloroform 70.68
    n-propyl acetate 17.96
    acetic acid 104.84
    dichloromethane 60.81
    cyclohexanone 41.41
    propylene glycol 14.07
    isopropyl acetate 9.82
    DMAc 213.66
    2-ethoxyethanol 36.93
    isopentanol 3.72
    n-heptane 0.1
    ethyl formate 20.09
    1,2-dichloroethane 28.83
    n-hexanol 2.41
    2-methoxyethanol 67.33
    isobutyl acetate 10.12
    tetrachloromethane 3.0
    n-pentyl acetate 9.67
    transcutol 62.65
    n-heptanol 2.67
    ethylbenzene 1.96
    MIBK 8.04
    2-propoxyethanol 40.51
    tert-butanol 4.87
    MTBE 3.95
    2-butoxyethanol 20.46
    propionic acid 31.75
    o-xylene 2.13
    formic acid 43.91
    diethyl ether 5.14
    m-xylene 1.85
    p-xylene 2.97
    chlorobenzene 8.35
    dimethyl carbonate 46.64
    n-octane 0.07
    formamide 54.03
    cyclopentanone 102.29
    2-pentanone 15.9
    anisole 11.15
    cyclopentyl methyl ether 15.4
    gamma-butyrolactone 158.13
    1-methoxy-2-propanol 49.64
    pyridine 46.49
    3-pentanone 14.27
    furfural 96.65
    n-dodecane 0.08
    diethylene glycol 40.84
    diisopropyl ether 0.93
    tert-amyl alcohol 4.84
    acetylacetone 36.32
    n-hexadecane 0.1
    acetophenone 19.74
    methyl propionate 33.09
    isopentyl acetate 9.0
    trichloroethylene 104.63
    n-nonanol 2.7
    cyclohexanol 4.94
    benzyl alcohol 13.72
    2-ethylhexanol 1.74
    isooctanol 2.39
    dipropyl ether 4.09
    1,2-dichlorobenzene 9.59
    ethyl lactate 20.68
    propylene carbonate 55.62
    n-methylformamide 79.95
    2-pentanol 2.68
    n-pentane 0.12
    1-propoxy-2-propanol 24.89
    1-methoxy-2-propyl acetate 26.39
    2-(2-methoxypropoxy) propanol 25.18
    mesitylene 0.88
    ε-caprolactone 46.18
    p-cymene 1.14
    epichlorohydrin 142.2
    1,1,1-trichloroethane 18.46
    2-aminoethanol 14.52
    morpholine-4-carbaldehyde 211.64
    sulfolane 228.68
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 27.4
    n-hexyl acetate 9.8
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 28.24
    sec-butyl acetate 8.6
    tert-butyl acetate 9.69
    decalin 0.16
    glycerin 35.0
    diglyme 52.31
    acrylic acid 50.6
    isopropyl myristate 3.63
    n-butyric acid 23.99
    acetyl acetate 18.67
    di(2-ethylhexyl) phthalate 7.51
    ethyl propionate 15.65
    nitromethane 210.24
    1,2-diethoxyethane 12.31
    benzonitrile 14.78
    trioctyl phosphate 4.54
    1-bromopropane 7.07
    gamma-valerolactone 200.37
    n-decanol 1.85
    triethyl phosphate 7.92
    4-methyl-2-pentanol 1.68
    propionitrile 14.24
    vinylene carbonate 58.25
    1,1,2-trichlorotrifluoroethane 144.16
    DMS 22.82
    cumene 1.23
    2-octanol 1.71
    2-hexanone 14.81
    octyl acetate 5.7
    limonene 1.32
    1,2-dimethoxyethane 55.78
    ethyl orthosilicate 6.08
    tributyl phosphate 5.67
    diacetone alcohol 22.69
    N,N-dimethylaniline 7.99
    acrylonitrile 33.33
    aniline 9.61
    1,3-propanediol 16.95
    bromobenzene 7.76
    dibromomethane 23.39
    1,1,2,2-tetrachloroethane 70.02
    2-methyl-cyclohexyl acetate 9.54
    tetrabutyl urea 9.47
    diisobutyl methanol 1.17
    2-phenylethanol 9.55
    styrene 2.85
    dioctyl adipate 9.52
    dimethyl sulfate 102.27
    ethyl butyrate 9.99
    methyl lactate 46.69
    butyl lactate 14.77
    diethyl carbonate 8.45
    propanediol butyl ether 22.68
    triethyl orthoformate 9.24
    p-tert-butyltoluene 1.0
    methyl 4-tert-butylbenzoate 17.17
    morpholine 64.59
    tert-butylamine 1.36
    n-dodecanol 1.26
    dimethoxymethane 78.66
    ethylene carbonate 39.12
    cyrene 52.17
    2-ethoxyethyl acetate 22.62
    2-ethylhexyl acetate 6.75
    1,2,4-trichlorobenzene 17.82
    4-methylpyridine 29.38
    dibutyl ether 2.9
    2,6-dimethyl-4-heptanol 1.17
    DEF 35.67
    dimethyl isosorbide 55.29
    tetrachloroethylene 30.35
    eugenol 19.43
    triacetin 27.35
    span 80 18.26
    1,4-butanediol 8.36
    1,1-dichloroethane 20.0
    2-methyl-1-pentanol 3.85
    methyl formate 73.44
    2-methyl-1-butanol 4.38
    n-decane 0.14
    butyronitrile 9.01
    3,7-dimethyl-1-octanol 2.23
    1-chlorooctane 1.01
    1-chlorotetradecane 0.43
    n-nonane 0.11
    undecane 0.1
    tert-butylcyclohexane 0.11
    cyclooctane 0.07
    cyclopentanol 12.32
    tetrahydropyran 16.79
    tert-amyl methyl ether 4.06
    2,5,8-trioxanonane 37.81
    1-hexene 0.91
    2-isopropoxyethanol 20.3
    2,2,2-trifluoroethanol 35.29
    methyl butyrate 21.55

    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