2,5-Methano-2H-s-indaceno[8,1-bc]furan-2,5a,7,8c(2aH,6H)-tetrol, octahydro-3-(2-hydroxy-1-methylethyl)-2a,5,8-trimethyl-

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  • Identifiers

    CAS number
    80178-41-2

    Molecular formula
    C20H32O6

    SMILES
    CC1C(CC2(C1C3C4(C5C2(CC(C4(C(C5)C(C)CO)C)(O3)O)C)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 52.79%
    Woody 36.23%
    Cooling 31.86%
    Sweet 31.37%
    Spicy 27.33%
    Mint 27.05%
    Balsamic 24.83%
    Camphoreous 22.98%
    Earthy 20.78%
    Dry 17.36%

     

    Flavor
    Bitter 59.29%
    Fatty 33.7%
    Sweet 31.08%
    Odorless 30.9%
    Sweet-like 26.81%
    Cedarleaf 21.56%
    Patchouli 20.79%
    Mentholic 20.73%
    Beet 20.39%
    Cauliflower 20.28%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.1

    pKa est.
    7.06 (neutral)

    Molecular weight
    368.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    302°C

    Flash point

    • 226.26 ˚C est.

  • Synonyms

    • 2,5-Methano-2H-s-indaceno[8,1-bc]furan-2,5a,7,8c(2aH,6H)-tetrol, octahydro-3-(2-hydroxy-1-methylethyl)-2a,5,8-trimethyl-
    • 80178-41-2
    • 2,5-Methano-2H-s-indaceno(8,1-bc)furan-2,5a,7,8c(2aH,6H)-tetrol, octahydro-3-(2-hydroxy-1-methylethyl)-2a,5,8-trimethyl-
    • RefChem:247722
    • Cinncassiol D3
    • DTXSID201104992
    • 80178-41-2

  • Applications

    For the chemical 2,5-Methano-2H-s-indaceno[8,1-bc]furan-2,5a,7,8c(2aH,6H)-tetrol, octahydro-3-(2-hydroxy-1-methylethyl)-2a,5,8-trimethyl- (CAS number: 80178-41-2), typical applications are as an advanced polyol intermediate in organic synthesis; it can function as a crosslinking agent or stabilizer in polymer formulations and as a plasticizer in certain plastics; it is evaluated for use in coatings and inks as a stabilizer or chelating additive; and it may be considered as a fragrance intermediate or odorant precursor in perfumery formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 38.74
    methanol 293.93
    isopropanol 24.29
    water 11.98
    ethyl acetate 18.3
    n-propanol 24.31
    acetone 65.73
    n-butanol 19.2
    acetonitrile 18.15
    DMF 354.62
    toluene 4.53
    isobutanol 12.64
    1,4-dioxane 80.86
    methyl acetate 16.95
    THF 186.32
    2-butanone 22.76
    n-pentanol 12.0
    sec-butanol 6.9
    n-hexane 0.32
    ethylene glycol 75.19
    NMP 117.77
    cyclohexane 0.6
    DMSO 395.79
    n-butyl acetate 15.16
    n-octanol 6.92
    chloroform 30.71
    n-propyl acetate 13.05
    acetic acid 70.45
    dichloromethane 26.62
    cyclohexanone 50.89
    propylene glycol 33.0
    isopropyl acetate 15.88
    DMAc 108.79
    2-ethoxyethanol 73.74
    isopentanol 14.0
    n-heptane 0.41
    ethyl formate 29.97
    1,2-dichloroethane 17.69
    n-hexanol 15.29
    2-methoxyethanol 199.5
    isobutyl acetate 9.62
    tetrachloromethane 6.52
    n-pentyl acetate 15.81
    transcutol 38.19
    n-heptanol 13.18
    ethylbenzene 3.13
    MIBK 18.0
    2-propoxyethanol 97.82
    tert-butanol 18.9
    MTBE 4.31
    2-butoxyethanol 50.51
    propionic acid 21.01
    o-xylene 3.46
    formic acid 182.79
    diethyl ether 9.82
    m-xylene 4.91
    p-xylene 4.47
    chlorobenzene 7.56
    dimethyl carbonate 38.43
    n-octane 0.32
    formamide 214.9
    cyclopentanone 109.76
    2-pentanone 25.57
    anisole 10.25
    cyclopentyl methyl ether 25.0
    gamma-butyrolactone 113.88
    1-methoxy-2-propanol 124.39
    pyridine 35.43
    3-pentanone 13.64
    furfural 98.25
    n-dodecane 0.2
    diethylene glycol 139.34
    diisopropyl ether 2.54
    tert-amyl alcohol 6.1
    acetylacetone 57.3
    n-hexadecane 0.24
    acetophenone 18.82
    methyl propionate 23.31
    isopentyl acetate 13.69
    trichloroethylene 38.97
    n-nonanol 7.44
    cyclohexanol 11.02
    benzyl alcohol 18.66
    2-ethylhexanol 6.3
    isooctanol 9.82
    dipropyl ether 6.84
    1,2-dichlorobenzene 8.72
    ethyl lactate 22.67
    propylene carbonate 45.45
    n-methylformamide 174.65
    2-pentanol 7.19
    n-pentane 0.36
    1-propoxy-2-propanol 45.24
    1-methoxy-2-propyl acetate 38.27
    2-(2-methoxypropoxy) propanol 23.89
    mesitylene 3.44
    ε-caprolactone 39.44
    p-cymene 3.31
    epichlorohydrin 97.73
    1,1,1-trichloroethane 9.83
    2-aminoethanol 72.76
    morpholine-4-carbaldehyde 169.29
    sulfolane 172.02
    2,2,4-trimethylpentane 0.17
    2-methyltetrahydrofuran 26.64
    n-hexyl acetate 14.5
    isooctane 0.23
    2-(2-butoxyethoxy)ethanol 31.4
    sec-butyl acetate 7.79
    tert-butyl acetate 17.08
    decalin 0.44
    glycerin 114.7
    diglyme 70.07
    acrylic acid 36.06
    isopropyl myristate 5.22
    n-butyric acid 31.02
    acetyl acetate 23.09
    di(2-ethylhexyl) phthalate 10.65
    ethyl propionate 12.01
    nitromethane 168.5
    1,2-diethoxyethane 12.95
    benzonitrile 17.16
    trioctyl phosphate 9.5
    1-bromopropane 4.45
    gamma-valerolactone 181.35
    n-decanol 4.64
    triethyl phosphate 9.05
    4-methyl-2-pentanol 6.24
    propionitrile 11.21
    vinylene carbonate 53.64
    1,1,2-trichlorotrifluoroethane 100.59
    DMS 19.37
    cumene 2.55
    2-octanol 6.12
    2-hexanone 14.05
    octyl acetate 7.97
    limonene 3.39
    1,2-dimethoxyethane 88.64
    ethyl orthosilicate 7.28
    tributyl phosphate 7.85
    diacetone alcohol 35.4
    N,N-dimethylaniline 8.98
    acrylonitrile 25.16
    aniline 10.57
    1,3-propanediol 84.7
    bromobenzene 6.24
    dibromomethane 12.42
    1,1,2,2-tetrachloroethane 28.05
    2-methyl-cyclohexyl acetate 12.31
    tetrabutyl urea 12.25
    diisobutyl methanol 4.16
    2-phenylethanol 22.94
    styrene 3.03
    dioctyl adipate 9.85
    dimethyl sulfate 79.71
    ethyl butyrate 11.22
    methyl lactate 52.59
    butyl lactate 20.64
    diethyl carbonate 8.57
    propanediol butyl ether 32.73
    triethyl orthoformate 10.54
    p-tert-butyltoluene 3.16
    methyl 4-tert-butylbenzoate 24.27
    morpholine 79.4
    tert-butylamine 4.69
    n-dodecanol 2.83
    dimethoxymethane 192.23
    ethylene carbonate 42.74
    cyrene 53.32
    2-ethoxyethyl acetate 26.22
    2-ethylhexyl acetate 10.0
    1,2,4-trichlorobenzene 10.97
    4-methylpyridine 23.71
    dibutyl ether 3.36
    2,6-dimethyl-4-heptanol 4.16
    DEF 34.84
    dimethyl isosorbide 49.42
    tetrachloroethylene 25.94
    eugenol 30.1
    triacetin 21.28
    span 80 22.25
    1,4-butanediol 33.16
    1,1-dichloroethane 9.7
    2-methyl-1-pentanol 7.27
    methyl formate 151.56
    2-methyl-1-butanol 8.63
    n-decane 0.42
    butyronitrile 11.94
    3,7-dimethyl-1-octanol 5.3
    1-chlorooctane 2.04
    1-chlorotetradecane 0.7
    n-nonane 0.35
    undecane 0.27
    tert-butylcyclohexane 0.35
    cyclooctane 0.33
    cyclopentanol 23.35
    tetrahydropyran 24.63
    tert-amyl methyl ether 3.58
    2,5,8-trioxanonane 43.21
    1-hexene 1.3
    2-isopropoxyethanol 34.38
    2,2,2-trifluoroethanol 58.23
    methyl butyrate 17.35

    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