(4aS,6aS,8R,11aS,11bS)-4,4,9,11b-Tetramethyl-1,2,3,4,4a,5,6,6a,7,8,11,11b-dodecahydro-8,11a-methanocyclohepta[a]naphthalene

Overview IFRA Request a quote

  • Identifiers

    CAS number
    52645-90-6

    Molecular formula
    C20H32

    SMILES
    CC1=CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]4[C@@]3(CCCC4(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 86.98%
    Dry 53.93%
    Sweet 53.48%
    Amber 49.25%
    Cedar 41.6%
    Spicy 39.84%
    Green 35.99%
    Fresh 35.07%
    Balsamic 32.94%
    Sandalwood 32.69%

     

    Flavor
    Sweet 64.24%
    Woody 52.68%
    Dry 46.82%
    Wood 37.83%
    Pine 34.19%
    Camphor 33.39%
    Fresh 33.28%
    Earthy 31.59%
    Fir needle 29.98%
    Balsamic 29.17%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    6.7

    pKa est.
    9.36 (weak base)

    Molecular weight
    272.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    363°C

    Flash point

    • 155.03 ˚C est.

  • Synonyms

    • Aphidicol-15-ene
    • 52645-90-6
    • C11892
    • DTXSID70579298
    • (4aS,6aS,8R,11aS,11bS)-4,4,9,11b-Tetramethyl-1,2,3,4,4a,5,6,6a,7,8,11,11b-dodecahydro-8,11a-methanocyclohepta[a]naphthalene
    • 52645-90-6

  • Applications

    The chemical (4aS,6aS,8R,11aS,11bS)-4,4,9,11b-Tetramethyl-1,2,3,4,4a,5,6,6a,7,8,11,11b-dodecahydro-8,11a-methanocyclohepta[a]naphthalene (CAS 52645-90-6) is used as a synthetic intermediate and a rigid hydrocarbon scaffold with potential applications across several industries, including perfumery/fragrance and cosmetics/personal care as a fragrance ingredient or fixative, and in pharmaceuticals and agrochemicals as a chiral building block or precursor, as well as in polymer or coatings research as a specialty material scaffold. It may serve as an intermediate or chiral building block for fragrance or pharmaceutical compounds or as a source of a rigid hydrocarbon framework for advanced materials development, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25.58
    methanol 10.37
    isopropanol 28.88
    water 0.11
    ethyl acetate 117.47
    n-propanol 38.1
    acetone 97.57
    n-butanol 58.23
    acetonitrile 37.28
    DMF 84.75
    toluene 376.28
    isobutanol 38.34
    1,4-dioxane 244.12
    methyl acetate 72.11
    THF 486.07
    2-butanone 117.92
    n-pentanol 31.87
    sec-butanol 25.11
    n-hexane 21.79
    ethylene glycol 2.42
    NMP 137.99
    cyclohexane 77.22
    DMSO 28.57
    n-butyl acetate 163.7
    n-octanol 47.31
    chloroform 250.88
    n-propyl acetate 73.0
    acetic acid 17.84
    dichloromethane 182.37
    cyclohexanone 265.01
    propylene glycol 5.0
    isopropyl acetate 133.06
    DMAc 106.78
    2-ethoxyethanol 33.54
    isopentanol 64.34
    n-heptane 41.87
    ethyl formate 36.03
    1,2-dichloroethane 121.24
    n-hexanol 86.16
    2-methoxyethanol 47.44
    isobutyl acetate 90.0
    tetrachloromethane 65.36
    n-pentyl acetate 116.88
    transcutol 200.7
    n-heptanol 58.75
    ethylbenzene 119.27
    MIBK 139.85
    2-propoxyethanol 115.85
    tert-butanol 38.72
    MTBE 96.81
    2-butoxyethanol 79.26
    propionic acid 24.96
    o-xylene 170.47
    formic acid 3.52
    diethyl ether 139.27
    m-xylene 250.85
    p-xylene 140.69
    chlorobenzene 186.81
    dimethyl carbonate 55.96
    n-octane 13.75
    formamide 7.64
    cyclopentanone 280.02
    2-pentanone 145.66
    anisole 166.57
    cyclopentyl methyl ether 273.85
    gamma-butyrolactone 193.5
    1-methoxy-2-propanol 62.69
    pyridine 258.9
    3-pentanone 129.3
    furfural 139.05
    n-dodecane 9.45
    diethylene glycol 39.82
    diisopropyl ether 85.54
    tert-amyl alcohol 30.81
    acetylacetone 165.16
    n-hexadecane 11.79
    acetophenone 135.75
    methyl propionate 100.58
    isopentyl acetate 191.02
    trichloroethylene 224.49
    n-nonanol 53.82
    cyclohexanol 82.15
    benzyl alcohol 70.81
    2-ethylhexanol 83.14
    isooctanol 57.16
    dipropyl ether 166.64
    1,2-dichlorobenzene 168.24
    ethyl lactate 31.05
    propylene carbonate 112.64
    n-methylformamide 24.02
    2-pentanol 45.53
    n-pentane 32.32
    1-propoxy-2-propanol 110.74
    1-methoxy-2-propyl acetate 207.46
    2-(2-methoxypropoxy) propanol 92.52
    mesitylene 162.48
    ε-caprolactone 199.41
    p-cymene 113.73
    epichlorohydrin 180.73
    1,1,1-trichloroethane 155.37
    2-aminoethanol 7.72
    morpholine-4-carbaldehyde 167.58
    sulfolane 135.27
    2,2,4-trimethylpentane 17.51
    2-methyltetrahydrofuran 241.72
    n-hexyl acetate 135.65
    isooctane 21.0
    2-(2-butoxyethoxy)ethanol 107.97
    sec-butyl acetate 83.45
    tert-butyl acetate 163.32
    decalin 38.89
    glycerin 8.84
    diglyme 205.61
    acrylic acid 19.35
    isopropyl myristate 80.49
    n-butyric acid 66.08
    acetyl acetate 93.69
    di(2-ethylhexyl) phthalate 68.19
    ethyl propionate 88.68
    nitromethane 38.85
    1,2-diethoxyethane 140.91
    benzonitrile 111.71
    trioctyl phosphate 51.85
    1-bromopropane 119.25
    gamma-valerolactone 276.35
    n-decanol 41.04
    triethyl phosphate 72.12
    4-methyl-2-pentanol 49.55
    propionitrile 64.72
    vinylene carbonate 107.21
    1,1,2-trichlorotrifluoroethane 69.6
    DMS 112.07
    cumene 84.74
    2-octanol 39.71
    2-hexanone 82.27
    octyl acetate 82.82
    limonene 129.97
    1,2-dimethoxyethane 109.19
    ethyl orthosilicate 79.75
    tributyl phosphate 54.5
    diacetone alcohol 95.4
    N,N-dimethylaniline 119.17
    acrylonitrile 54.13
    aniline 149.49
    1,3-propanediol 22.24
    bromobenzene 256.96
    dibromomethane 144.02
    1,1,2,2-tetrachloroethane 164.77
    2-methyl-cyclohexyl acetate 135.79
    tetrabutyl urea 74.24
    diisobutyl methanol 69.04
    2-phenylethanol 126.82
    styrene 135.32
    dioctyl adipate 96.01
    dimethyl sulfate 59.11
    ethyl butyrate 136.58
    methyl lactate 33.32
    butyl lactate 66.88
    diethyl carbonate 84.08
    propanediol butyl ether 44.32
    triethyl orthoformate 122.03
    p-tert-butyltoluene 120.79
    methyl 4-tert-butylbenzoate 149.22
    morpholine 203.06
    tert-butylamine 39.67
    n-dodecanol 32.11
    dimethoxymethane 137.61
    ethylene carbonate 99.6
    cyrene 86.86
    2-ethoxyethyl acetate 143.81
    2-ethylhexyl acetate 173.21
    1,2,4-trichlorobenzene 185.54
    4-methylpyridine 270.01
    dibutyl ether 89.2
    2,6-dimethyl-4-heptanol 69.04
    DEF 121.06
    dimethyl isosorbide 212.99
    tetrachloroethylene 113.08
    eugenol 108.7
    triacetin 123.31
    span 80 83.55
    1,4-butanediol 7.57
    1,1-dichloroethane 116.96
    2-methyl-1-pentanol 40.29
    methyl formate 21.38
    2-methyl-1-butanol 52.38
    n-decane 18.39
    butyronitrile 77.04
    3,7-dimethyl-1-octanol 62.08
    1-chlorooctane 55.96
    1-chlorotetradecane 26.34
    n-nonane 15.63
    undecane 12.7
    tert-butylcyclohexane 30.69
    cyclooctane 41.01
    cyclopentanol 62.53
    tetrahydropyran 307.51
    tert-amyl methyl ether 80.94
    2,5,8-trioxanonane 144.89
    1-hexene 52.53
    2-isopropoxyethanol 38.67
    2,2,2-trifluoroethanol 11.43
    methyl butyrate 88.23

    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