(1aR,2E,5aR,6S,11aS,13aR)-1,1a,4,5,5a,6,11a,12,13,13a-Decahydro-7,9-dihydroxy-1,1,3,11a-tetramethyl-6-(2-methylpropyl)benzo(b)cyclopropa(5,6)cyclodeca(1,2-e)pyran-8,10-dicarboxaldehyde

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  • Identifiers

    CAS number
    76449-26-8

    Molecular formula
    C28H38O5

    SMILES
    C/C/1=C/C2C(C2(C)C)CCC3(C(CC1)C(C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)CC(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 52.57%
    Spicy 46.24%
    Herbal 38.39%
    Dry 29.54%
    Fresh 29.16%
    Balsamic 26.47%
    Amber 26.29%
    Mint 26.25%
    Phenolic 25.06%
    Sweet 24.27%

     

    Flavor
    Bitter 65.04%
    Herbal 34.94%
    Woody 34.64%
    Spice 23.7%
    Spicy 23.47%
    Cedarleaf 21.58%
    Minty 20.65%
    Lovage 20.55%
    Parsley 20.06%
    Camphor 20.04%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.6

    pKa est.
    9.1 (weak base)

    Molecular weight
    454.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    652°C

    Melting point expt.

    • 169 - 171 °C

    Flash point

    • 177.08 ˚C est.

  • Synonyms

    • (1aR,2E,5aR,6S,11aS,13aR)-1,1a,4,5,5a,6,11a,12,13,13a-Decahydro-7,9-dihydroxy-1,1,3,11a-tetramethyl-6-(2-methylpropyl)benzo[b]cyclopropa[5,6]cyclodeca[1,2-e]pyran-8,10-dicarboxaldehyde
    • 76449-26-8
    • (1aR,2E,5aR,6S,11aS,13aR)-1,1a,4,5,5a,6,11a,12,13,13a-Decahydro-7,9-dihydroxy-1,1,3,11a-tetramethyl-6-(2-methylpropyl)benzo(b)cyclopropa(5,6)cyclodeca(1,2-e)pyran-8,10-dicarboxaldehyde
    • RefChem:204778
    • Euglobal III
    • CHEBI:175633
    • DTXSID901098714
    • (7Z)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
    • 76449-26-8

  • Applications

    Chemical name: (1aR,2E,5aR,6S,11aS,13aR)-1,1a,4,5,5a,6,11a,12,13,13a-Decahydro-7,9-dihydroxy-1,1,3,11a-tetramethyl-6-(2-methylpropyl)benzo(b)cyclopropa(5,6)cyclodeca(1,2-e)pyran-8,10-dicarboxaldehyde; CAS 76449-26-8. The compound is commonly evaluated as a fragrance ingredient and odorant in perfumery and personal care products, and can serve as a synthetic building block for fine chemicals and pharmaceutical intermediates; the dialdehyde functionality and polycyclic core enable use as a reactive building block for polymers, coatings, and adhesives, depending on formulation and regulatory constraints; it may also be considered a specialized intermediate in industrial manufacturing and materials research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.02
    methanol 7.9
    isopropanol 6.91
    water 0.02
    ethyl acetate 19.07
    n-propanol 12.56
    acetone 23.96
    n-butanol 11.45
    acetonitrile 10.72
    DMF 35.47
    toluene 13.65
    isobutanol 10.07
    1,4-dioxane 32.59
    methyl acetate 20.4
    THF 76.53
    2-butanone 35.15
    n-pentanol 13.54
    sec-butanol 7.66
    n-hexane 0.48
    ethylene glycol 2.8
    NMP 82.92
    cyclohexane 0.67
    DMSO 32.43
    n-butyl acetate 21.37
    n-octanol 6.97
    chloroform 53.33
    n-propyl acetate 21.18
    acetic acid 27.81
    dichloromethane 38.4
    cyclohexanone 55.15
    propylene glycol 8.75
    isopropyl acetate 18.55
    DMAc 66.36
    2-ethoxyethanol 27.47
    isopentanol 11.3
    n-heptane 0.51
    ethyl formate 11.91
    1,2-dichloroethane 22.69
    n-hexanol 13.06
    2-methoxyethanol 28.85
    isobutyl acetate 20.45
    tetrachloromethane 5.54
    n-pentyl acetate 22.15
    transcutol 63.21
    n-heptanol 9.43
    ethylbenzene 7.97
    MIBK 20.37
    2-propoxyethanol 44.23
    tert-butanol 8.16
    MTBE 9.16
    2-butoxyethanol 32.39
    propionic acid 20.64
    o-xylene 8.04
    formic acid 7.51
    diethyl ether 8.57
    m-xylene 9.47
    p-xylene 11.05
    chlorobenzene 20.38
    dimethyl carbonate 15.48
    n-octane 0.24
    formamide 10.84
    cyclopentanone 71.02
    2-pentanone 26.48
    anisole 21.32
    cyclopentyl methyl ether 24.42
    gamma-butyrolactone 66.49
    1-methoxy-2-propanol 34.01
    pyridine 42.4
    3-pentanone 22.27
    furfural 50.31
    n-dodecane 0.25
    diethylene glycol 26.07
    diisopropyl ether 3.59
    tert-amyl alcohol 8.35
    acetylacetone 32.93
    n-hexadecane 0.3
    acetophenone 29.76
    methyl propionate 23.39
    isopentyl acetate 25.12
    trichloroethylene 63.5
    n-nonanol 7.87
    cyclohexanol 11.33
    benzyl alcohol 22.93
    2-ethylhexanol 9.37
    isooctanol 8.88
    dipropyl ether 9.15
    1,2-dichlorobenzene 19.81
    ethyl lactate 19.85
    propylene carbonate 34.56
    n-methylformamide 16.99
    2-pentanol 7.14
    n-pentane 0.39
    1-propoxy-2-propanol 32.89
    1-methoxy-2-propyl acetate 38.38
    2-(2-methoxypropoxy) propanol 30.67
    mesitylene 5.11
    ε-caprolactone 49.64
    p-cymene 5.99
    epichlorohydrin 69.6
    1,1,1-trichloroethane 22.93
    2-aminoethanol 9.07
    morpholine-4-carbaldehyde 66.99
    sulfolane 97.27
    2,2,4-trimethylpentane 0.48
    2-methyltetrahydrofuran 34.0
    n-hexyl acetate 24.42
    isooctane 0.38
    2-(2-butoxyethoxy)ethanol 36.65
    sec-butyl acetate 17.56
    tert-butyl acetate 21.98
    decalin 0.94
    glycerin 15.35
    diglyme 53.76
    acrylic acid 22.62
    isopropyl myristate 9.3
    n-butyric acid 26.25
    acetyl acetate 17.31
    di(2-ethylhexyl) phthalate 17.25
    ethyl propionate 18.19
    nitromethane 35.81
    1,2-diethoxyethane 18.67
    benzonitrile 22.26
    trioctyl phosphate 10.6
    1-bromopropane 11.38
    gamma-valerolactone 104.94
    n-decanol 5.21
    triethyl phosphate 13.25
    4-methyl-2-pentanol 6.88
    propionitrile 13.9
    vinylene carbonate 33.95
    1,1,2-trichlorotrifluoroethane 66.91
    DMS 23.95
    cumene 5.89
    2-octanol 5.22
    2-hexanone 25.86
    octyl acetate 12.99
    limonene 6.99
    1,2-dimethoxyethane 34.57
    ethyl orthosilicate 12.6
    tributyl phosphate 11.11
    diacetone alcohol 32.86
    N,N-dimethylaniline 15.61
    acrylonitrile 19.39
    aniline 19.07
    1,3-propanediol 13.2
    bromobenzene 20.94
    dibromomethane 23.21
    1,1,2,2-tetrachloroethane 46.4
    2-methyl-cyclohexyl acetate 25.19
    tetrabutyl urea 15.51
    diisobutyl methanol 5.74
    2-phenylethanol 27.02
    styrene 9.15
    dioctyl adipate 18.49
    dimethyl sulfate 28.45
    ethyl butyrate 17.85
    methyl lactate 25.58
    butyl lactate 24.95
    diethyl carbonate 12.93
    propanediol butyl ether 27.29
    triethyl orthoformate 16.57
    p-tert-butyltoluene 5.66
    methyl 4-tert-butylbenzoate 30.2
    morpholine 42.15
    tert-butylamine 3.68
    n-dodecanol 3.4
    dimethoxymethane 27.69
    ethylene carbonate 26.98
    cyrene 54.94
    2-ethoxyethyl acetate 35.39
    2-ethylhexyl acetate 20.45
    1,2,4-trichlorobenzene 31.51
    4-methylpyridine 35.49
    dibutyl ether 5.72
    2,6-dimethyl-4-heptanol 5.74
    DEF 24.12
    dimethyl isosorbide 59.88
    tetrachloroethylene 26.21
    eugenol 31.19
    triacetin 35.18
    span 80 28.79
    1,4-butanediol 8.02
    1,1-dichloroethane 19.7
    2-methyl-1-pentanol 13.11
    methyl formate 12.42
    2-methyl-1-butanol 11.22
    n-decane 0.45
    butyronitrile 13.01
    3,7-dimethyl-1-octanol 7.64
    1-chlorooctane 3.22
    1-chlorotetradecane 1.21
    n-nonane 0.34
    undecane 0.32
    tert-butylcyclohexane 0.83
    cyclooctane 0.33
    cyclopentanol 15.98
    tetrahydropyran 25.06
    tert-amyl methyl ether 8.86
    2,5,8-trioxanonane 38.94
    1-hexene 2.84
    2-isopropoxyethanol 25.46
    2,2,2-trifluoroethanol 10.33
    methyl butyrate 21.56

    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