2,9,9-Trimethyl-5-methylene-6,7,8,9-tetrahydro-5H-benzo[7]annulene

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  • Identifiers

    CAS number
    78204-62-3

    Molecular formula
    C15H20

    SMILES
    CC1=CC2=C(C=C1)C(=C)CCCC2(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 63.44%
    Sweet 47.17%
    Musk 46.2%
    Dry 39.82%
    Amber 38.37%
    Spicy 36.23%
    Fruity 34.02%
    Tobacco 33.62%
    Animal 32.46%
    Powdery 32.13%

     

    Flavor
    Woody 47.46%
    Camphor 33.37%
    Wood 30.21%
    Dry 25.95%
    Spice 24.8%
    Phenolic 24.16%
    Medicinal 23.38%
    Plastic 22.16%
    Animal 21.65%
    Guaiacol 21.34%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    8.66 (weak base)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    282°C

    Flash point

    • 118.42 ˚C est.

  • Synonyms

    • Alpha-dehydro-ar-himachalene
    • .alpha.-Dehydro-ar-himachalene
    • LLYOXWSLVUQJHF-UHFFFAOYSA-N
    • DTXSID801358595
    • 2,9,9-Trimethyl-5-methylene-6,7,8,9-tetrahydro-5H-benzo[7]annulene
    • 2,9,9-trimethyl-5-methylene-6,7,8,9-tetrahydro-5h-benzocycloheptene
    • 5H-Benzocycloheptene, 6,7,8,9-tetrahydro-2,9,9-trimethyl-5-methylene-
    • 78204-62-3
    • 78204-62-3

  • Applications

    2,9,9-Trimethyl-5-methylene-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CAS 78204-62-3) is a polycyclic hydrocarbon primarily encountered as an intermediate and research building block in synthetic organic chemistry. In industry and academia, it is commonly evaluated as a scaffold to access more complex polycyclic aromatics, enabling exploration of structure-property relationships in materials science. Potential applications include use as a precursor for advanced organic materials and polymers; exploration for applications in organic electronics and optoelectronic materials; use as a starting material in medicinal-chemistry oriented synthetic workflows; and use as a specialized additive or component in coatings and adhesive formulations, subject to formulation constraints and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 276.11
    methanol 138.8
    isopropanol 329.6
    water 0.05
    ethyl acetate 729.0
    n-propanol 354.91
    acetone 894.03
    n-butanol 418.65
    acetonitrile 370.85
    DMF 1070.22
    toluene 1000.69
    isobutanol 321.96
    1,4-dioxane 1461.07
    methyl acetate 607.78
    THF 2933.43
    2-butanone 995.12
    n-pentanol 305.78
    sec-butanol 335.38
    n-hexane 299.82
    ethylene glycol 27.33
    NMP 887.15
    cyclohexane 430.55
    DMSO 478.04
    n-butyl acetate 1274.42
    n-octanol 406.42
    chloroform 1619.81
    n-propyl acetate 525.68
    acetic acid 120.42
    dichloromethane 1618.53
    cyclohexanone 1609.69
    propylene glycol 63.26
    isopropyl acetate 553.56
    DMAc 722.96
    2-ethoxyethanol 257.15
    isopentanol 380.09
    n-heptane 454.01
    ethyl formate 457.18
    1,2-dichloroethane 1188.03
    n-hexanol 854.1
    2-methoxyethanol 362.28
    isobutyl acetate 493.36
    tetrachloromethane 336.07
    n-pentyl acetate 612.29
    transcutol 716.92
    n-heptanol 381.19
    ethylbenzene 596.17
    MIBK 617.2
    2-propoxyethanol 713.74
    tert-butanol 458.64
    MTBE 866.23
    2-butoxyethanol 385.47
    propionic acid 184.52
    o-xylene 557.93
    formic acid 15.59
    diethyl ether 989.18
    m-xylene 703.18
    p-xylene 650.76
    chlorobenzene 836.26
    dimethyl carbonate 307.67
    n-octane 177.78
    formamide 41.32
    cyclopentanone 1914.48
    2-pentanone 951.85
    anisole 738.83
    cyclopentyl methyl ether 1331.1
    gamma-butyrolactone 1406.5
    1-methoxy-2-propanol 396.13
    pyridine 1168.21
    3-pentanone 752.44
    furfural 775.15
    n-dodecane 127.63
    diethylene glycol 241.44
    diisopropyl ether 385.18
    tert-amyl alcohol 397.93
    acetylacetone 749.08
    n-hexadecane 150.31
    acetophenone 566.78
    methyl propionate 606.27
    isopentyl acetate 1035.85
    trichloroethylene 1602.75
    n-nonanol 352.4
    cyclohexanol 559.56
    benzyl alcohol 372.05
    2-ethylhexanol 585.26
    isooctanol 307.13
    dipropyl ether 1165.61
    1,2-dichlorobenzene 672.74
    ethyl lactate 195.75
    propylene carbonate 747.92
    n-methylformamide 283.97
    2-pentanol 327.32
    n-pentane 239.39
    1-propoxy-2-propanol 590.74
    1-methoxy-2-propyl acetate 753.5
    2-(2-methoxypropoxy) propanol 366.31
    mesitylene 472.58
    ε-caprolactone 1061.53
    p-cymene 478.48
    epichlorohydrin 1548.3
    1,1,1-trichloroethane 1008.1
    2-aminoethanol 72.46
    morpholine-4-carbaldehyde 918.73
    sulfolane 1130.65
    2,2,4-trimethylpentane 111.25
    2-methyltetrahydrofuran 1760.61
    n-hexyl acetate 838.97
    isooctane 113.85
    2-(2-butoxyethoxy)ethanol 455.48
    sec-butyl acetate 407.89
    tert-butyl acetate 606.19
    decalin 220.75
    glycerin 67.8
    diglyme 837.89
    acrylic acid 134.36
    isopropyl myristate 409.89
    n-butyric acid 396.81
    acetyl acetate 377.28
    di(2-ethylhexyl) phthalate 279.44
    ethyl propionate 497.05
    nitromethane 307.26
    1,2-diethoxyethane 827.59
    benzonitrile 563.09
    trioctyl phosphate 255.5
    1-bromopropane 1077.04
    gamma-valerolactone 1466.32
    n-decanol 292.18
    triethyl phosphate 289.65
    4-methyl-2-pentanol 239.62
    propionitrile 529.94
    vinylene carbonate 618.19
    1,1,2-trichlorotrifluoroethane 460.11
    DMS 524.05
    cumene 401.9
    2-octanol 320.75
    2-hexanone 644.11
    octyl acetate 495.67
    limonene 673.21
    1,2-dimethoxyethane 858.25
    ethyl orthosilicate 283.36
    tributyl phosphate 264.86
    diacetone alcohol 435.08
    N,N-dimethylaniline 518.06
    acrylonitrile 444.38
    aniline 503.0
    1,3-propanediol 153.92
    bromobenzene 1081.3
    dibromomethane 1268.14
    1,1,2,2-tetrachloroethane 1241.32
    2-methyl-cyclohexyl acetate 545.33
    tetrabutyl urea 394.8
    diisobutyl methanol 345.57
    2-phenylethanol 578.02
    styrene 642.06
    dioctyl adipate 419.29
    dimethyl sulfate 369.05
    ethyl butyrate 724.72
    methyl lactate 186.83
    butyl lactate 322.89
    diethyl carbonate 415.04
    propanediol butyl ether 295.08
    triethyl orthoformate 444.64
    p-tert-butyltoluene 477.82
    methyl 4-tert-butylbenzoate 508.53
    morpholine 1343.71
    tert-butylamine 371.11
    n-dodecanol 251.83
    dimethoxymethane 917.5
    ethylene carbonate 602.77
    cyrene 358.6
    2-ethoxyethyl acetate 601.56
    2-ethylhexyl acetate 910.83
    1,2,4-trichlorobenzene 662.71
    4-methylpyridine 1230.67
    dibutyl ether 766.59
    2,6-dimethyl-4-heptanol 345.57
    DEF 808.09
    dimethyl isosorbide 787.43
    tetrachloroethylene 717.4
    eugenol 380.06
    triacetin 464.3
    span 80 362.29
    1,4-butanediol 80.34
    1,1-dichloroethane 1084.43
    2-methyl-1-pentanol 293.15
    methyl formate 294.78
    2-methyl-1-butanol 349.08
    n-decane 201.13
    butyronitrile 678.4
    3,7-dimethyl-1-octanol 388.39
    1-chlorooctane 531.27
    1-chlorotetradecane 243.39
    n-nonane 215.93
    undecane 156.64
    tert-butylcyclohexane 207.41
    cyclooctane 217.01
    cyclopentanol 576.66
    tetrahydropyran 1930.48
    tert-amyl methyl ether 611.92
    2,5,8-trioxanonane 549.64
    1-hexene 653.65
    2-isopropoxyethanol 260.25
    2,2,2-trifluoroethanol 49.61
    methyl butyrate 627.19

    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