(4aR,5R,6R)-6-(I(2)-D-Glucopyranosyloxy)-4,4a,5,6,7,8-hexahydro-4a,5-dimethyl-3-(1-methylethylidene)-2(3H)-naphthalenone

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  • Identifiers

    CAS number
    69809-29-6

    Molecular formula
    C21H32O7

    SMILES
    C[C@H]1[C@@H](CCC2=CC(=O)C(=C(C)C)C[C@]12C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 45.55%
    Spicy 34.66%
    Woody 33.95%
    Mint 32.17%
    Sweet 26.78%
    Cooling 25.4%
    Warm 21.4%
    Dry 19.92%
    Herbal 19.88%
    Balsamic 16.7%

     

    Flavor
    Bitter 73.98%
    Minty 23.92%
    Cedarleaf 22.25%
    Sweet-like 21.37%
    Herbal 21.34%
    Leaves 20.49%
    Lovage 20.38%
    Fatty 20.3%
    Basil 19.87%
    Ripe apricot 19.85%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    5.7 (weak acid)

    Molecular weight
    396.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    758°C

    Flash point

    • 195.98 ˚C est.

  • Synonyms

    • DTXSID901105953
    • (4aR,5R,6R)-6-(I(2)-D-Glucopyranosyloxy)-4,4a,5,6,7,8-hexahydro-4a,5-dimethyl-3-(1-methylethylidene)-2(3H)-naphthalenone
    • 69809-29-6
    • 69809-29-6

  • Applications

    The compound (4aR,5R,6R)-6-(I(2)-D-Glucopyranosyloxy)-4,4a,5,6,7,8-hexahydro-4a,5-dimethyl-3-(1-methylethylidene)-2(3H)-naphthalenone (CAS 69809-29-6) may have applications as an intermediate or building block in the synthesis of specialty chemicals, notably fragrance and flavor ingredients; in cosmetics and personal care as a fragrance component; in household and cleaning products as a scent additive; and as an industrial manufacturing intermediate, including use as a glycosylated scaffold for natural-product-like derivatives or as a precursor for coatings, inks, and polymer-related applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.43
    methanol 33.89
    isopropanol 3.45
    water 0.33
    ethyl acetate 2.97
    n-propanol 5.61
    acetone 9.91
    n-butanol 4.25
    acetonitrile 1.8
    DMF 23.99
    toluene 2.29
    isobutanol 2.64
    1,4-dioxane 23.55
    methyl acetate 2.9
    THF 41.43
    2-butanone 5.1
    n-pentanol 3.25
    sec-butanol 2.03
    n-hexane 0.1
    ethylene glycol 5.51
    NMP 20.5
    cyclohexane 0.36
    DMSO 85.85
    n-butyl acetate 1.67
    n-octanol 3.36
    chloroform 4.74
    n-propyl acetate 1.6
    acetic acid 22.73
    dichloromethane 3.98
    cyclohexanone 13.11
    propylene glycol 5.2
    isopropyl acetate 2.66
    DMAc 32.51
    2-ethoxyethanol 23.9
    isopentanol 3.32
    n-heptane 0.18
    ethyl formate 3.03
    1,2-dichloroethane 3.35
    n-hexanol 3.28
    2-methoxyethanol 42.41
    isobutyl acetate 1.33
    tetrachloromethane 0.97
    n-pentyl acetate 4.01
    transcutol 48.58
    n-heptanol 4.83
    ethylbenzene 1.17
    MIBK 3.96
    2-propoxyethanol 21.17
    tert-butanol 3.46
    MTBE 1.76
    2-butoxyethanol 18.57
    propionic acid 4.36
    o-xylene 1.88
    formic acid 24.16
    diethyl ether 2.86
    m-xylene 1.92
    p-xylene 1.32
    chlorobenzene 1.83
    dimethyl carbonate 4.93
    n-octane 0.15
    formamide 23.84
    cyclopentanone 17.27
    2-pentanone 5.47
    anisole 3.67
    cyclopentyl methyl ether 7.51
    gamma-butyrolactone 15.62
    1-methoxy-2-propanol 21.8
    pyridine 9.0
    3-pentanone 3.79
    furfural 16.1
    n-dodecane 0.09
    diethylene glycol 25.57
    diisopropyl ether 0.72
    tert-amyl alcohol 2.4
    acetylacetone 11.8
    n-hexadecane 0.11
    acetophenone 5.37
    methyl propionate 4.05
    isopentyl acetate 2.42
    trichloroethylene 7.75
    n-nonanol 3.74
    cyclohexanol 3.93
    benzyl alcohol 6.54
    2-ethylhexanol 1.66
    isooctanol 3.73
    dipropyl ether 1.77
    1,2-dichlorobenzene 2.01
    ethyl lactate 3.69
    propylene carbonate 5.51
    n-methylformamide 11.63
    2-pentanol 1.74
    n-pentane 0.14
    1-propoxy-2-propanol 10.27
    1-methoxy-2-propyl acetate 7.17
    2-(2-methoxypropoxy) propanol 12.65
    mesitylene 1.2
    ε-caprolactone 10.16
    p-cymene 1.04
    epichlorohydrin 20.09
    1,1,1-trichloroethane 1.67
    2-aminoethanol 10.48
    morpholine-4-carbaldehyde 33.01
    sulfolane 33.86
    2,2,4-trimethylpentane 0.1
    2-methyltetrahydrofuran 7.33
    n-hexyl acetate 4.93
    isooctane 0.09
    2-(2-butoxyethoxy)ethanol 21.99
    sec-butyl acetate 1.27
    tert-butyl acetate 3.61
    decalin 0.19
    glycerin 15.68
    diglyme 34.83
    acrylic acid 6.74
    isopropyl myristate 1.68
    n-butyric acid 5.51
    acetyl acetate 3.84
    di(2-ethylhexyl) phthalate 3.63
    ethyl propionate 1.73
    nitromethane 20.18
    1,2-diethoxyethane 7.17
    benzonitrile 2.94
    trioctyl phosphate 2.57
    1-bromopropane 1.12
    gamma-valerolactone 35.51
    n-decanol 2.26
    triethyl phosphate 2.05
    4-methyl-2-pentanol 1.63
    propionitrile 1.43
    vinylene carbonate 6.05
    1,1,2-trichlorotrifluoroethane 24.16
    DMS 4.5
    cumene 0.88
    2-octanol 2.16
    2-hexanone 2.83
    octyl acetate 2.67
    limonene 1.34
    1,2-dimethoxyethane 22.7
    ethyl orthosilicate 2.12
    tributyl phosphate 2.14
    diacetone alcohol 9.75
    N,N-dimethylaniline 3.44
    acrylonitrile 2.49
    aniline 4.6
    1,3-propanediol 16.36
    bromobenzene 1.43
    dibromomethane 2.43
    1,1,2,2-tetrachloroethane 6.4
    2-methyl-cyclohexyl acetate 3.17
    tetrabutyl urea 3.83
    diisobutyl methanol 1.29
    2-phenylethanol 6.49
    styrene 1.09
    dioctyl adipate 3.55
    dimethyl sulfate 10.11
    ethyl butyrate 1.68
    methyl lactate 7.61
    butyl lactate 5.98
    diethyl carbonate 1.27
    propanediol butyl ether 15.93
    triethyl orthoformate 2.41
    p-tert-butyltoluene 1.12
    methyl 4-tert-butylbenzoate 9.84
    morpholine 22.97
    tert-butylamine 1.1
    n-dodecanol 1.34
    dimethoxymethane 24.61
    ethylene carbonate 4.88
    cyrene 17.41
    2-ethoxyethyl acetate 8.84
    2-ethylhexyl acetate 1.67
    1,2,4-trichlorobenzene 3.25
    4-methylpyridine 5.51
    dibutyl ether 1.58
    2,6-dimethyl-4-heptanol 1.29
    DEF 7.55
    dimethyl isosorbide 20.31
    tetrachloroethylene 5.58
    eugenol 11.21
    triacetin 7.98
    span 80 11.32
    1,4-butanediol 6.01
    1,1-dichloroethane 1.44
    2-methyl-1-pentanol 2.74
    methyl formate 10.06
    2-methyl-1-butanol 2.65
    n-decane 0.21
    butyronitrile 1.51
    3,7-dimethyl-1-octanol 2.55
    1-chlorooctane 0.95
    1-chlorotetradecane 0.31
    n-nonane 0.17
    undecane 0.13
    tert-butylcyclohexane 0.14
    cyclooctane 0.2
    cyclopentanol 4.61
    tetrahydropyran 8.11
    tert-amyl methyl ether 1.7
    2,5,8-trioxanonane 24.57
    1-hexene 0.4
    2-isopropoxyethanol 11.44
    2,2,2-trifluoroethanol 8.18
    methyl butyrate 2.38

    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