(3S,4R,4aR,6S,6aS,7S,8aR,8bR,9R,9aS)-Hexahydro-3,6a,9-trimethyl-7-(1-methylethyl)-6,9-methanobenzo(1,2)pentaleno(1,6-bc)furan-4,6,7,8a,8b,9a(6aH,9H)-hexol

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  • Identifiers

    CAS number
    62394-04-1

    Molecular formula
    C20H32O7

    SMILES
    C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@](C[C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)(C(C)C)O)C)O)C)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 46.15%
    Woody 42.35%
    Sweet 34.55%
    Cooling 30.38%
    Camphoreous 27.84%
    Earthy 25.78%
    Spicy 25.54%
    Mint 25.09%
    Balsamic 24.27%
    Dry 20.47%

     

    Flavor
    Bitter 62.72%
    Sweet 34.74%
    Odorless 28.78%
    Fatty 26.44%
    Sweet-like 26.02%
    Cedarleaf 21.69%
    Patchouli 21.64%
    Soil 20.86%
    Beet 20.75%
    Fir 20.67%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.8

    pKa est.
    9.5 (weak base)

    Molecular weight
    384.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    281°C

    Flash point

    • 223.49 ˚C est.

  • Synonyms

    • 62394-04-1
    • RefChem:1050323
    • (3S,4R,4aR,6S,6aS,7S,8aR,8bR,9R,9aS)-Hexahydro-3,6a,9-trimethyl-7-(1-methylethyl)-6,9-methanobenzo(1,2)pentaleno(1,6-bc)furan-4,6,7,8a,8b,9a(6aH,9H)-hexol
    • Cinnzeylanol
    • Ryanodol, 3-deoxy-
    • (1R,2R,3S,6S,7R,9S,10S,11S,13R,14R)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol
    • CHEMBL463605
    • orb1682938
    • SCHEMBL29437581
    • CHEBI:169400
    • AKOS040761508
    • CS-0023902
    • 62394-04-1

  • Applications

    Compound (3S,4R,4aR,6S,6aS,7S,8aR,8bR,9R,9aS)-Hexahydro-3,6a,9-trimethyl-7-(1-methylethyl)-6,9-methanobenzo(1,2)pentaleno(1,6-bc)furan-4,6,7,8a,8b,9a(6aH,9H)-hexol, CAS 62394-04-1, is primarily used as a chiral polyol intermediate in specialized synthesis. In real-world applications, it is often evaluated as a chiral building block for pharmaceutical and fine-chemical manufacturing; may act as a scaffold or precursor in the synthesis of polycyclic frameworks; can function as a reactive polyol connecting unit in polymer and coating chemistries; and is explored as a precursor in research and development for stereoselective transformations, or as a niche crosslinking or modifying agent in specialty polymers, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12.4
    methanol 44.71
    isopropanol 9.96
    water 1.11
    ethyl acetate 9.74
    n-propanol 11.49
    acetone 20.0
    n-butanol 10.87
    acetonitrile 5.96
    DMF 101.17
    toluene 3.55
    isobutanol 7.17
    1,4-dioxane 33.14
    methyl acetate 9.32
    THF 61.89
    2-butanone 14.56
    n-pentanol 8.04
    sec-butanol 5.18
    n-hexane 0.25
    ethylene glycol 15.45
    NMP 75.85
    cyclohexane 0.47
    DMSO 113.31
    n-butyl acetate 12.3
    n-octanol 4.65
    chloroform 16.62
    n-propyl acetate 7.67
    acetic acid 16.31
    dichloromethane 13.79
    cyclohexanone 34.38
    propylene glycol 9.75
    isopropyl acetate 8.87
    DMAc 55.41
    2-ethoxyethanol 25.45
    isopentanol 7.96
    n-heptane 0.3
    ethyl formate 13.13
    1,2-dichloroethane 11.23
    n-hexanol 11.31
    2-methoxyethanol 57.89
    isobutyl acetate 5.8
    tetrachloromethane 3.99
    n-pentyl acetate 11.87
    transcutol 12.81
    n-heptanol 9.02
    ethylbenzene 2.42
    MIBK 10.09
    2-propoxyethanol 45.5
    tert-butanol 9.28
    MTBE 2.87
    2-butoxyethanol 25.69
    propionic acid 9.91
    o-xylene 2.74
    formic acid 29.76
    diethyl ether 5.05
    m-xylene 3.32
    p-xylene 3.02
    chlorobenzene 6.02
    dimethyl carbonate 15.78
    n-octane 0.21
    formamide 38.12
    cyclopentanone 57.88
    2-pentanone 14.83
    anisole 5.32
    cyclopentyl methyl ether 13.45
    gamma-butyrolactone 56.2
    1-methoxy-2-propanol 40.04
    pyridine 21.21
    3-pentanone 9.65
    furfural 48.01
    n-dodecane 0.16
    diethylene glycol 48.9
    diisopropyl ether 1.64
    tert-amyl alcohol 4.51
    acetylacetone 22.42
    n-hexadecane 0.19
    acetophenone 11.39
    methyl propionate 13.24
    isopentyl acetate 10.78
    trichloroethylene 22.99
    n-nonanol 4.85
    cyclohexanol 8.2
    benzyl alcohol 10.44
    2-ethylhexanol 5.15
    isooctanol 6.43
    dipropyl ether 4.11
    1,2-dichlorobenzene 7.11
    ethyl lactate 10.92
    propylene carbonate 24.53
    n-methylformamide 44.47
    2-pentanol 4.63
    n-pentane 0.29
    1-propoxy-2-propanol 22.38
    1-methoxy-2-propyl acetate 22.13
    2-(2-methoxypropoxy) propanol 11.93
    mesitylene 2.31
    ε-caprolactone 25.98
    p-cymene 2.81
    epichlorohydrin 47.76
    1,1,1-trichloroethane 6.3
    2-aminoethanol 17.6
    morpholine-4-carbaldehyde 76.15
    sulfolane 91.92
    2,2,4-trimethylpentane 0.17
    2-methyltetrahydrofuran 15.93
    n-hexyl acetate 10.41
    isooctane 0.19
    2-(2-butoxyethoxy)ethanol 14.53
    sec-butyl acetate 5.07
    tert-butyl acetate 9.13
    decalin 0.4
    glycerin 31.12
    diglyme 27.42
    acrylic acid 13.9
    isopropyl myristate 4.02
    n-butyric acid 14.96
    acetyl acetate 10.1
    di(2-ethylhexyl) phthalate 7.68
    ethyl propionate 7.41
    nitromethane 39.63
    1,2-diethoxyethane 6.62
    benzonitrile 11.01
    trioctyl phosphate 7.31
    1-bromopropane 3.84
    gamma-valerolactone 82.2
    n-decanol 3.13
    triethyl phosphate 6.12
    4-methyl-2-pentanol 3.99
    propionitrile 7.15
    vinylene carbonate 25.6
    1,1,2-trichlorotrifluoroethane 46.02
    DMS 12.07
    cumene 1.98
    2-octanol 4.34
    2-hexanone 9.79
    octyl acetate 5.82
    limonene 3.26
    1,2-dimethoxyethane 31.88
    ethyl orthosilicate 5.1
    tributyl phosphate 5.87
    diacetone alcohol 16.85
    N,N-dimethylaniline 5.53
    acrylonitrile 13.17
    aniline 6.79
    1,3-propanediol 27.14
    bromobenzene 5.07
    dibromomethane 7.97
    1,1,2,2-tetrachloroethane 18.64
    2-methyl-cyclohexyl acetate 9.22
    tetrabutyl urea 9.87
    diisobutyl methanol 3.18
    2-phenylethanol 15.4
    styrene 2.13
    dioctyl adipate 6.56
    dimethyl sulfate 33.33
    ethyl butyrate 7.84
    methyl lactate 23.07
    butyl lactate 12.42
    diethyl carbonate 5.37
    propanediol butyl ether 14.48
    triethyl orthoformate 6.87
    p-tert-butyltoluene 2.63
    methyl 4-tert-butylbenzoate 15.62
    morpholine 34.45
    tert-butylamine 2.97
    n-dodecanol 2.02
    dimethoxymethane 58.29
    ethylene carbonate 21.53
    cyrene 30.56
    2-ethoxyethyl acetate 15.57
    2-ethylhexyl acetate 8.69
    1,2,4-trichlorobenzene 9.29
    4-methylpyridine 14.93
    dibutyl ether 2.19
    2,6-dimethyl-4-heptanol 3.18
    DEF 20.78
    dimethyl isosorbide 28.17
    tetrachloroethylene 16.53
    eugenol 17.15
    triacetin 11.6
    span 80 12.34
    1,4-butanediol 12.23
    1,1-dichloroethane 6.01
    2-methyl-1-pentanol 5.41
    methyl formate 36.71
    2-methyl-1-butanol 6.17
    n-decane 0.3
    butyronitrile 7.68
    3,7-dimethyl-1-octanol 3.84
    1-chlorooctane 1.79
    1-chlorotetradecane 0.66
    n-nonane 0.24
    undecane 0.21
    tert-butylcyclohexane 0.33
    cyclooctane 0.25
    cyclopentanol 14.31
    tetrahydropyran 14.05
    tert-amyl methyl ether 2.97
    2,5,8-trioxanonane 19.27
    1-hexene 1.06
    2-isopropoxyethanol 14.02
    2,2,2-trifluoroethanol 15.69
    methyl butyrate 10.21

    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