2H-1-Benzopyran-2-one, 7-(((1R,4aR,6R,8aS)-decahydro-6-hydroxy-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)methoxy)-6,8-dimethoxy-

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  • Identifiers

    CAS number
    81729-14-8

    Molecular formula
    C26H34O6

    SMILES
    C[C@]12CC[C@H](C([C@@H]1CCC(=C)[C@H]2COC3=C(C=C4C=CC(=O)OC4=C3OC)OC)(C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 54.41%
    Spicy 38.97%
    Sweet 36.24%
    Dry 34.2%
    Amber 34.09%
    Musk 33.31%
    Balsamic 33.3%
    Powdery 30.6%
    Animal 26.6%
    Warm 26.36%

     

    Flavor
    Bitter 78.1%
    Woody 27.09%
    Parsley 21.82%
    Cedarleaf 21.37%
    Camphor 20.75%
    Ripe apricot 20.5%
    Red fruit 20.23%
    Bland 20.13%
    Lovage 20.06%
    Eugenol 20.06%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    8.09 (weak base)

    Molecular weight
    442.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    807°C

    Flash point

    • 193.07 ˚C est.

  • Synonyms

    • 81729-14-8
    • 2H-1-Benzopyran-2-one, 7-(((1R,4aR,6R,8aS)-decahydro-6-hydroxy-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)methoxy)-6,8-dimethoxy-
    • DTXSID301002157
    • 7-[(6-Hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl)methoxy]-6,8-dimethoxy-2H-1-benzopyran-2-one
    • 7-{[(1R,4aR,6R,8aS)-6-Hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]methoxy}-6,8-dimethoxy-2H-1-benzopyran-2-one
    • 81729-14-8

  • Applications

    2H-1-Benzopyran-2-one, 7-(((1R,4aR,6R,8aS)-decahydro-6-hydroxy-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)methoxy)-6,8-dimethoxy- CAS 81729-14-8 is a multifunctional scaffold that is typically used as an intermediate and as a fragrance-related ingredient in several industries. In perfumery and cosmetics, it can serve as a fragrance component or fixative owing to its coumarin-like aroma; in the flavor sector, it may be evaluated as a flavor/aroma precursor; in household products and cleaning formulations, it helps impart or stabilize scents; in industrial manufacturing, it acts as a chemical building block for the synthesis of more complex aroma chemicals, polymers, or pharmaceutical intermediates; and in pharmaceutical or agrochemical contexts, it is commonly evaluated as an intermediate for synthetic routes, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.0
    methanol 4.66
    isopropanol 3.66
    water 0.01
    ethyl acetate 8.32
    n-propanol 6.14
    acetone 10.57
    n-butanol 4.5
    acetonitrile 4.16
    DMF 26.46
    toluene 5.24
    isobutanol 4.39
    1,4-dioxane 18.24
    methyl acetate 10.04
    THF 42.38
    2-butanone 12.71
    n-pentanol 3.5
    sec-butanol 3.67
    n-hexane 0.13
    ethylene glycol 1.47
    NMP 32.42
    cyclohexane 0.29
    DMSO 29.72
    n-butyl acetate 5.31
    n-octanol 1.59
    chloroform 50.03
    n-propyl acetate 5.53
    acetic acid 19.48
    dichloromethane 43.33
    cyclohexanone 20.7
    propylene glycol 1.77
    isopropyl acetate 6.54
    DMAc 38.9
    2-ethoxyethanol 11.23
    isopentanol 4.15
    n-heptane 0.17
    ethyl formate 5.12
    1,2-dichloroethane 20.48
    n-hexanol 3.4
    2-methoxyethanol 16.51
    isobutyl acetate 4.01
    tetrachloromethane 4.09
    n-pentyl acetate 6.3
    transcutol 28.08
    n-heptanol 2.79
    ethylbenzene 1.76
    MIBK 6.01
    2-propoxyethanol 16.27
    tert-butanol 4.0
    MTBE 3.87
    2-butoxyethanol 11.1
    propionic acid 8.71
    o-xylene 2.87
    formic acid 6.5
    diethyl ether 4.66
    m-xylene 3.05
    p-xylene 2.52
    chlorobenzene 8.27
    dimethyl carbonate 9.77
    n-octane 0.08
    formamide 9.26
    cyclopentanone 30.13
    2-pentanone 8.93
    anisole 5.44
    cyclopentyl methyl ether 10.56
    gamma-butyrolactone 34.07
    1-methoxy-2-propanol 13.77
    pyridine 20.74
    3-pentanone 8.34
    furfural 28.97
    n-dodecane 0.05
    diethylene glycol 11.77
    diisopropyl ether 1.22
    tert-amyl alcohol 3.82
    acetylacetone 15.64
    n-hexadecane 0.06
    acetophenone 7.51
    methyl propionate 10.86
    isopentyl acetate 6.27
    trichloroethylene 58.98
    n-nonanol 2.01
    cyclohexanol 4.7
    benzyl alcohol 6.25
    2-ethylhexanol 2.06
    isooctanol 2.53
    dipropyl ether 3.04
    1,2-dichlorobenzene 8.73
    ethyl lactate 4.34
    propylene carbonate 12.87
    n-methylformamide 11.74
    2-pentanol 2.43
    n-pentane 0.16
    1-propoxy-2-propanol 9.72
    1-methoxy-2-propyl acetate 13.06
    2-(2-methoxypropoxy) propanol 10.65
    mesitylene 1.49
    ε-caprolactone 18.37
    p-cymene 1.57
    epichlorohydrin 50.92
    1,1,1-trichloroethane 13.94
    2-aminoethanol 3.88
    morpholine-4-carbaldehyde 34.12
    sulfolane 47.11
    2,2,4-trimethylpentane 0.15
    2-methyltetrahydrofuran 13.69
    n-hexyl acetate 6.02
    isooctane 0.1
    2-(2-butoxyethoxy)ethanol 12.46
    sec-butyl acetate 3.85
    tert-butyl acetate 7.15
    decalin 0.19
    glycerin 5.04
    diglyme 29.4
    acrylic acid 10.88
    isopropyl myristate 2.12
    n-butyric acid 11.08
    acetyl acetate 8.9
    di(2-ethylhexyl) phthalate 4.27
    ethyl propionate 5.12
    nitromethane 32.48
    1,2-diethoxyethane 7.26
    benzonitrile 5.64
    trioctyl phosphate 2.47
    1-bromopropane 6.23
    gamma-valerolactone 45.16
    n-decanol 1.2
    triethyl phosphate 3.93
    4-methyl-2-pentanol 1.9
    propionitrile 5.1
    vinylene carbonate 14.74
    1,1,2-trichlorotrifluoroethane 37.06
    DMS 9.92
    cumene 1.26
    2-octanol 1.46
    2-hexanone 6.2
    octyl acetate 2.93
    limonene 1.8
    1,2-dimethoxyethane 18.06
    ethyl orthosilicate 3.73
    tributyl phosphate 2.76
    diacetone alcohol 10.79
    N,N-dimethylaniline 3.96
    acrylonitrile 8.39
    aniline 8.03
    1,3-propanediol 7.11
    bromobenzene 8.41
    dibromomethane 19.4
    1,1,2,2-tetrachloroethane 38.23
    2-methyl-cyclohexyl acetate 5.94
    tetrabutyl urea 4.07
    diisobutyl methanol 1.51
    2-phenylethanol 7.58
    styrene 2.01
    dioctyl adipate 4.75
    dimethyl sulfate 19.31
    ethyl butyrate 4.82
    methyl lactate 8.09
    butyl lactate 6.56
    diethyl carbonate 3.63
    propanediol butyl ether 6.59
    triethyl orthoformate 4.83
    p-tert-butyltoluene 1.47
    methyl 4-tert-butylbenzoate 11.31
    morpholine 21.8
    tert-butylamine 1.69
    n-dodecanol 0.74
    dimethoxymethane 22.79
    ethylene carbonate 11.18
    cyrene 14.56
    2-ethoxyethyl acetate 13.41
    2-ethylhexyl acetate 4.75
    1,2,4-trichlorobenzene 13.89
    4-methylpyridine 13.78
    dibutyl ether 1.7
    2,6-dimethyl-4-heptanol 1.51
    DEF 12.1
    dimethyl isosorbide 23.47
    tetrachloroethylene 24.13
    eugenol 11.43
    triacetin 11.19
    span 80 8.44
    1,4-butanediol 2.67
    1,1-dichloroethane 13.16
    2-methyl-1-pentanol 3.38
    methyl formate 9.73
    2-methyl-1-butanol 4.13
    n-decane 0.12
    butyronitrile 3.93
    3,7-dimethyl-1-octanol 1.84
    1-chlorooctane 0.92
    1-chlorotetradecane 0.28
    n-nonane 0.09
    undecane 0.07
    tert-butylcyclohexane 0.16
    cyclooctane 0.11
    cyclopentanol 6.5
    tetrahydropyran 11.75
    tert-amyl methyl ether 3.33
    2,5,8-trioxanonane 18.24
    1-hexene 0.66
    2-isopropoxyethanol 7.95
    2,2,2-trifluoroethanol 9.99
    methyl butyrate 6.66

    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