(4aR,8aS)-3,4,4a,8a-Tetrahydro-5,8a-dimethyl-3-(1-methylethylidene)-2(1H)-naphthalenone

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  • Identifiers

    CAS number
    120216-95-7

    Molecular formula
    C15H20O

    SMILES
    CC1=CC=C[C@]2([C@@H]1CC(=C(C)C)C(=O)C2)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 60.93%
    Fruity 57.27%
    Herbal 51.22%
    Mint 51.15%
    Spicy 49.68%
    Tobacco 44.44%
    Sweet 40.9%
    Fresh 37.65%
    Camphoreous 35.28%
    Citrus 32.84%

     

    Flavor
    Minty 46.97%
    Fresh 38.46%
    Herbal 31.44%
    Mint 29.62%
    Spicy 28.29%
    Spice 27.21%
    Phenolic 25.05%
    Woody 23.61%
    Camphor 23.46%
    Basil 23.22%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.29 (weak base)

    Molecular weight
    216.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    336°C

    Flash point

    • 127.74 ˚C est.

  • Synonyms

    • (4aR,8aS)-3,4,4a,8a-Tetrahydro-5,8a-dimethyl-3-(1-methylethylidene)-2(1H)-naphthalenone
    • 120216-95-7
    • RefChem:209058
    • DTXSID601125625
    • (4aR,8aS)-5,8a-Dimethyl-3-(propan-2-ylidene)-3,4,4a,8a-tetrahydronaphthalen-2(1H)-one
    • (4aR,8aS)-5,8a-dimethyl-3-propan-2-ylidene-4,4a-dihydro-1H-naphthalen-2-one
    • 120216-95-7

  • Applications

    The compound (4aR,8aS)-3,4,4a,8a-Tetrahydro-5,8a-dimethyl-3-(1-methylethylidene)-2(1H)-naphthalenone (CAS 120216-95-7) is used primarily as an intermediate and enantiomerically enriched building block in organic synthesis, supporting routes to active pharmaceutical and agrochemical ingredients. It may also serve as a starting point for targeted synthetic transformations in specialty chemicals and materials research. In perfumery and cosmetics contexts, it is evaluated as a fragrance ingredient or precursor due to its polycyclic framework that can contribute distinctive odor notes. In polymer and coating development, it can function as a specialized precursor or additive to tune mechanical and optical properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 44.5
    methanol 45.83
    isopropanol 35.37
    water 0.13
    ethyl acetate 101.05
    n-propanol 48.12
    acetone 90.07
    n-butanol 54.8
    acetonitrile 79.71
    DMF 166.52
    toluene 225.6
    isobutanol 36.97
    1,4-dioxane 327.96
    methyl acetate 95.99
    THF 385.08
    2-butanone 113.79
    n-pentanol 41.8
    sec-butanol 36.1
    n-hexane 11.95
    ethylene glycol 3.85
    NMP 196.14
    cyclohexane 38.54
    DMSO 45.44
    n-butyl acetate 120.08
    n-octanol 38.97
    chloroform 432.83
    n-propyl acetate 74.8
    acetic acid 41.71
    dichloromethane 315.48
    cyclohexanone 230.01
    propylene glycol 8.79
    isopropyl acetate 72.53
    DMAc 133.59
    2-ethoxyethanol 45.08
    isopentanol 51.54
    n-heptane 15.32
    ethyl formate 64.0
    1,2-dichloroethane 149.66
    n-hexanol 87.46
    2-methoxyethanol 69.16
    isobutyl acetate 63.47
    tetrachloromethane 54.02
    n-pentyl acetate 78.37
    transcutol 272.81
    n-heptanol 45.6
    ethylbenzene 90.99
    MIBK 73.15
    2-propoxyethanol 122.16
    tert-butanol 49.08
    MTBE 66.55
    2-butoxyethanol 72.59
    propionic acid 35.57
    o-xylene 104.78
    formic acid 11.25
    diethyl ether 85.1
    m-xylene 136.75
    p-xylene 116.07
    chlorobenzene 195.95
    dimethyl carbonate 42.61
    n-octane 6.06
    formamide 23.57
    cyclopentanone 244.56
    2-pentanone 96.69
    anisole 147.27
    cyclopentyl methyl ether 150.31
    gamma-butyrolactone 211.83
    1-methoxy-2-propanol 64.11
    pyridine 302.82
    3-pentanone 84.01
    furfural 201.81
    n-dodecane 5.35
    diethylene glycol 53.64
    diisopropyl ether 34.08
    tert-amyl alcohol 42.25
    acetylacetone 104.85
    n-hexadecane 6.49
    acetophenone 122.97
    methyl propionate 80.23
    isopentyl acetate 119.99
    trichloroethylene 360.27
    n-nonanol 39.93
    cyclohexanol 73.08
    benzyl alcohol 88.69
    2-ethylhexanol 67.97
    isooctanol 39.05
    dipropyl ether 72.35
    1,2-dichlorobenzene 159.95
    ethyl lactate 33.37
    propylene carbonate 130.7
    n-methylformamide 52.69
    2-pentanol 35.71
    n-pentane 11.79
    1-propoxy-2-propanol 96.83
    1-methoxy-2-propyl acetate 128.98
    2-(2-methoxypropoxy) propanol 92.45
    mesitylene 78.32
    ε-caprolactone 181.34
    p-cymene 64.48
    epichlorohydrin 247.73
    1,1,1-trichloroethane 168.67
    2-aminoethanol 14.87
    morpholine-4-carbaldehyde 211.66
    sulfolane 154.76
    2,2,4-trimethylpentane 8.24
    2-methyltetrahydrofuran 225.58
    n-hexyl acetate 108.98
    isooctane 7.91
    2-(2-butoxyethoxy)ethanol 110.98
    sec-butyl acetate 65.86
    tert-butyl acetate 86.76
    decalin 20.52
    glycerin 13.6
    diglyme 198.13
    acrylic acid 31.83
    isopropyl myristate 50.62
    n-butyric acid 70.21
    acetyl acetate 76.13
    di(2-ethylhexyl) phthalate 58.12
    ethyl propionate 72.36
    nitromethane 87.31
    1,2-diethoxyethane 118.45
    benzonitrile 150.37
    trioctyl phosphate 35.76
    1-bromopropane 107.89
    gamma-valerolactone 279.63
    n-decanol 31.3
    triethyl phosphate 55.66
    4-methyl-2-pentanol 31.98
    propionitrile 84.56
    vinylene carbonate 137.65
    1,1,2-trichlorotrifluoroethane 93.11
    DMS 94.59
    cumene 60.67
    2-octanol 30.64
    2-hexanone 82.09
    octyl acetate 61.58
    limonene 75.86
    1,2-dimethoxyethane 134.13
    ethyl orthosilicate 56.14
    tributyl phosphate 43.76
    diacetone alcohol 78.9
    N,N-dimethylaniline 96.72
    acrylonitrile 93.78
    aniline 143.25
    1,3-propanediol 28.25
    bromobenzene 220.7
    dibromomethane 204.58
    1,1,2,2-tetrachloroethane 234.4
    2-methyl-cyclohexyl acetate 105.26
    tetrabutyl urea 56.17
    diisobutyl methanol 39.89
    2-phenylethanol 133.07
    styrene 108.47
    dioctyl adipate 72.38
    dimethyl sulfate 48.98
    ethyl butyrate 94.58
    methyl lactate 31.46
    butyl lactate 57.15
    diethyl carbonate 69.26
    propanediol butyl ether 54.2
    triethyl orthoformate 76.1
    p-tert-butyltoluene 62.13
    methyl 4-tert-butylbenzoate 105.91
    morpholine 307.1
    tert-butylamine 39.81
    n-dodecanol 24.85
    dimethoxymethane 127.38
    ethylene carbonate 103.63
    cyrene 95.65
    2-ethoxyethyl acetate 109.97
    2-ethylhexyl acetate 105.83
    1,2,4-trichlorobenzene 186.77
    4-methylpyridine 300.82
    dibutyl ether 58.33
    2,6-dimethyl-4-heptanol 39.89
    DEF 103.31
    dimethyl isosorbide 213.43
    tetrachloroethylene 151.27
    eugenol 97.45
    triacetin 102.97
    span 80 83.81
    1,4-butanediol 11.56
    1,1-dichloroethane 147.9
    2-methyl-1-pentanol 49.79
    methyl formate 47.6
    2-methyl-1-butanol 48.43
    n-decane 9.13
    butyronitrile 101.5
    3,7-dimethyl-1-octanol 49.2
    1-chlorooctane 37.93
    1-chlorotetradecane 17.35
    n-nonane 7.87
    undecane 6.86
    tert-butylcyclohexane 18.13
    cyclooctane 13.51
    cyclopentanol 64.04
    tetrahydropyran 288.87
    tert-amyl methyl ether 54.0
    2,5,8-trioxanonane 145.23
    1-hexene 43.84
    2-isopropoxyethanol 44.49
    2,2,2-trifluoroethanol 16.63
    methyl butyrate 87.01

    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