1H-Benz[4,5]indeno[7,1-bc]pyran-4,6(2H,10bH)-dione, 8-[(1S)-2-(acetyloxy)-1-methylethyl]-7,9,10-trihydroxy-3,10b-dimethyl-, (10bR)-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    68421-12-5

    Molecular formula
    C22H22O8

    SMILES
    CC1=C2CC[C@]3(C2=C(C(=O)C4=C3C(=C(C(=C4O)[C@H](C)COC(=O)C)O)O)OC1=O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 51.09%
    Dry 29.97%
    Phenolic 28.2%
    Fruity 27.21%
    Musk 26.81%
    Powdery 26.37%
    Woody 24.8%
    Sweet 22.92%
    Burnt 22.84%
    Balsamic 22.68%

     

    Flavor
    Bitter 89.77%
    Odorless 31.52%
    Bland 28.88%
    Sweet-like 21.36%
    Cedarleaf 20.42%
    Parsley 20.27%
    Ripe apricot 19.09%
    Lovage 19.03%
    Red fruit 19.0%
    Heather 18.92%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.61 (neutral)

    Molecular weight
    414.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2727°C

    Flash point

    • 283.12 ˚C est.

  • Synonyms

    • DTXSID001102364
    • 1H-Benz[4,5]indeno[7,1-bc]pyran-4,6(2H,10bH)-dione, 8-[(1S)-2-(acetyloxy)-1-methylethyl]-7,9,10-trihydroxy-3,10b-dimethyl-, (10bR)-
    • 68421-12-5
    • 68421-12-5

  • Applications

    1H-Benz[4,5]indeno[7,1-bc]pyran-4,6(2H,10bH)-dione, 8-[(1S)-2-(acetyloxy)-1-methylethyl]-7,9,10-trihydroxy-3,10b-dimethyl-, (10bR)- (CAS 68421-12-5) is a polycyclic dione bearing hydroxy groups and an acetylated side chain; in practice, it is commonly evaluated as an intermediate and building block for pharmaceutical synthesis and the preparation of complex organic derivatives; it is also used as a dye/pigment precursor for coatings and inks, and may serve as a building block in specialty polymers and plastics; the compound may be studied for electronic or redox-active applications in niche formulations and sensors, and can be considered as a research material for cosmetic/personal care formulations where color or functional moieties are of interest.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.02
    methanol 1.33
    isopropanol 0.98
    water 0.01
    ethyl acetate 3.09
    n-propanol 1.12
    acetone 4.86
    n-butanol 1.07
    acetonitrile 1.59
    DMF 12.74
    toluene 0.61
    isobutanol 0.85
    1,4-dioxane 8.25
    methyl acetate 3.72
    THF 17.48
    2-butanone 5.27
    n-pentanol 0.8
    sec-butanol 0.86
    n-hexane 0.03
    ethylene glycol 0.63
    NMP 15.28
    cyclohexane 0.06
    DMSO 23.84
    n-butyl acetate 3.47
    n-octanol 0.76
    chloroform 3.22
    n-propyl acetate 2.2
    acetic acid 4.19
    dichloromethane 3.3
    cyclohexanone 9.63
    propylene glycol 0.41
    isopropyl acetate 2.45
    DMAc 22.15
    2-ethoxyethanol 3.66
    isopentanol 1.24
    n-heptane 0.03
    ethyl formate 2.01
    1,2-dichloroethane 3.07
    n-hexanol 1.23
    2-methoxyethanol 6.99
    isobutyl acetate 1.35
    tetrachloromethane 0.54
    n-pentyl acetate 3.34
    transcutol 4.47
    n-heptanol 1.23
    ethylbenzene 0.41
    MIBK 2.46
    2-propoxyethanol 8.06
    tert-butanol 1.71
    MTBE 1.26
    2-butoxyethanol 4.88
    propionic acid 1.96
    o-xylene 0.57
    formic acid 2.46
    diethyl ether 1.4
    m-xylene 0.43
    p-xylene 0.64
    chlorobenzene 1.01
    dimethyl carbonate 4.3
    n-octane 0.03
    formamide 3.81
    cyclopentanone 12.57
    2-pentanone 3.53
    anisole 1.33
    cyclopentyl methyl ether 2.4
    gamma-butyrolactone 12.43
    1-methoxy-2-propanol 4.13
    pyridine 5.25
    3-pentanone 3.28
    furfural 9.04
    n-dodecane 0.04
    diethylene glycol 6.07
    diisopropyl ether 0.35
    tert-amyl alcohol 1.5
    acetylacetone 5.8
    n-hexadecane 0.05
    acetophenone 2.61
    methyl propionate 3.56
    isopentyl acetate 3.7
    trichloroethylene 6.22
    n-nonanol 0.98
    cyclohexanol 1.19
    benzyl alcohol 1.47
    2-ethylhexanol 0.86
    isooctanol 1.17
    dipropyl ether 0.98
    1,2-dichlorobenzene 1.45
    ethyl lactate 1.62
    propylene carbonate 4.8
    n-methylformamide 4.37
    2-pentanol 0.56
    n-pentane 0.03
    1-propoxy-2-propanol 3.96
    1-methoxy-2-propyl acetate 5.38
    2-(2-methoxypropoxy) propanol 4.65
    mesitylene 0.3
    ε-caprolactone 7.28
    p-cymene 0.5
    epichlorohydrin 11.9
    1,1,1-trichloroethane 2.14
    2-aminoethanol 0.84
    morpholine-4-carbaldehyde 15.72
    sulfolane 21.37
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 4.33
    n-hexyl acetate 3.02
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 4.5
    sec-butyl acetate 1.48
    tert-butyl acetate 3.02
    decalin 0.06
    glycerin 1.82
    diglyme 9.51
    acrylic acid 2.61
    isopropyl myristate 1.44
    n-butyric acid 2.92
    acetyl acetate 2.8
    di(2-ethylhexyl) phthalate 2.59
    ethyl propionate 2.43
    nitromethane 10.8
    1,2-diethoxyethane 2.58
    benzonitrile 1.92
    trioctyl phosphate 1.97
    1-bromopropane 1.02
    gamma-valerolactone 19.75
    n-decanol 0.67
    triethyl phosphate 2.47
    4-methyl-2-pentanol 0.59
    propionitrile 2.13
    vinylene carbonate 4.52
    1,1,2-trichlorotrifluoroethane 9.12
    DMS 4.86
    cumene 0.34
    2-octanol 0.76
    2-hexanone 2.76
    octyl acetate 1.97
    limonene 0.6
    1,2-dimethoxyethane 8.88
    ethyl orthosilicate 2.14
    tributyl phosphate 1.94
    diacetone alcohol 4.7
    N,N-dimethylaniline 1.16
    acrylonitrile 3.32
    aniline 1.3
    1,3-propanediol 2.11
    bromobenzene 0.83
    dibromomethane 1.78
    1,1,2,2-tetrachloroethane 4.81
    2-methyl-cyclohexyl acetate 2.81
    tetrabutyl urea 3.6
    diisobutyl methanol 0.63
    2-phenylethanol 2.81
    styrene 0.4
    dioctyl adipate 2.47
    dimethyl sulfate 9.08
    ethyl butyrate 2.24
    methyl lactate 2.72
    butyl lactate 2.7
    diethyl carbonate 2.06
    propanediol butyl ether 2.25
    triethyl orthoformate 2.33
    p-tert-butyltoluene 0.45
    methyl 4-tert-butylbenzoate 4.43
    morpholine 8.1
    tert-butylamine 0.53
    n-dodecanol 0.47
    dimethoxymethane 7.98
    ethylene carbonate 4.41
    cyrene 5.65
    2-ethoxyethyl acetate 5.5
    2-ethylhexyl acetate 2.95
    1,2,4-trichlorobenzene 2.32
    4-methylpyridine 3.36
    dibutyl ether 0.84
    2,6-dimethyl-4-heptanol 0.63
    DEF 5.54
    dimethyl isosorbide 9.12
    tetrachloroethylene 3.5
    eugenol 4.73
    triacetin 3.56
    span 80 3.29
    1,4-butanediol 0.74
    1,1-dichloroethane 1.63
    2-methyl-1-pentanol 1.04
    methyl formate 3.86
    2-methyl-1-butanol 1.05
    n-decane 0.06
    butyronitrile 1.58
    3,7-dimethyl-1-octanol 0.75
    1-chlorooctane 0.39
    1-chlorotetradecane 0.19
    n-nonane 0.04
    undecane 0.05
    tert-butylcyclohexane 0.05
    cyclooctane 0.03
    cyclopentanol 1.52
    tetrahydropyran 3.62
    tert-amyl methyl ether 1.15
    2,5,8-trioxanonane 7.43
    1-hexene 0.18
    2-isopropoxyethanol 2.37
    2,2,2-trifluoroethanol 2.71
    methyl butyrate 2.94

    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