Ethanone, 1-((1R,4E,9R)-4,11,11-trimethyl-8-methylenebicyclo(7.2.0)undec-4-enyl)-

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  • Identifiers

    CAS number
    70801-04-6

    Molecular formula
    C16H26O

    SMILES
    C[C@@H]1CC/C=C(/[C@H](C[C@H]2[C@H]1C[C@H]2C)C(=O)C)\C

  • Odor profile

    Fragrance
    Woody 79.65%
    Herbal 61.17%
    Floral 57.48%
    Spicy 43.27%
    Fresh 42.25%
    Green 39.73%
    Dry 37.95%
    Mint 33.88%
    Amber 33.29%
    Balsamic 32.63%

     

    Flavor
    Fruity 48.65%
    Minty 41.98%
    Herbal 41.32%
    Mint 36.96%
    Sweet 36.38%
    Herb 36.24%
    Woody 36.22%
    Fruit 28.78%
    Spice 28.33%
    Wood 27.85%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    9.09 (weak base)

    Molecular weight
    234.38 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    316°C

    Flash point

    • 138.02 ˚C est.

  • Synonyms

    • Acetyl-beta-caryophyllene
    • Ethanone, 1-((1R,4E,9R)-4,11,11-trimethyl-8-methylenebicyclo(7.2.0)undec-4-enyl)-
    • 70801-04-6
    • Ethanone, 1-[(1R,4E,9R)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-enyl]-
    • NS00126527

  • Applications

    Chemical name: Ethanone, 1-((1R,4E,9R)-4,11,11-trimethyl-8-methylenebicyclo(7.2.0)undec-4-enyl)-; CAS number: 70801-04-6. It is used primarily as a fragrance ingredient and aroma intermediate in the perfume and cosmetics industries, contributing a distinctive scent profile. It may also be used in household and air-care formulations as a fragrance additive, and can appear as a scent component in coatings and inks. In industrial manufacturing, it is often evaluated as a building block for fragrance chemistry and related syntheses, supporting development of complex aroma compounds. Its chiral bicyclic framework can influence olfactory properties and formulation behavior, and use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 667.9
    methanol 461.95
    isopropanol 790.06
    water 0.53
    ethyl acetate 649.31
    n-propanol 700.32
    acetone 813.25
    n-butanol 673.89
    acetonitrile 623.72
    DMF 588.19
    toluene 822.61
    isobutanol 554.16
    1,4-dioxane 1520.83
    methyl acetate 572.88
    THF 1940.51
    2-butanone 780.41
    n-pentanol 328.56
    sec-butanol 545.0
    n-hexane 84.94
    ethylene glycol 60.66
    NMP 489.3
    cyclohexane 266.75
    DMSO 407.8
    n-butyl acetate 570.37
    n-octanol 199.82
    chloroform 2394.55
    n-propyl acetate 350.6
    acetic acid 294.0
    dichloromethane 1666.62
    cyclohexanone 1108.43
    propylene glycol 136.16
    isopropyl acetate 429.03
    DMAc 399.21
    2-ethoxyethanol 311.97
    isopentanol 539.95
    n-heptane 70.04
    ethyl formate 367.06
    1,2-dichloroethane 885.67
    n-hexanol 525.94
    2-methoxyethanol 570.37
    isobutyl acetate 276.56
    tetrachloromethane 382.41
    n-pentyl acetate 324.85
    transcutol 1381.39
    n-heptanol 214.74
    ethylbenzene 297.48
    MIBK 397.48
    2-propoxyethanol 612.1
    tert-butanol 637.02
    MTBE 712.57
    2-butoxyethanol 353.21
    propionic acid 329.23
    o-xylene 377.35
    formic acid 60.91
    diethyl ether 857.8
    m-xylene 472.11
    p-xylene 360.39
    chlorobenzene 670.24
    dimethyl carbonate 165.92
    n-octane 27.33
    formamide 116.12
    cyclopentanone 1108.65
    2-pentanone 682.16
    anisole 432.24
    cyclopentyl methyl ether 738.61
    gamma-butyrolactone 920.5
    1-methoxy-2-propanol 546.96
    pyridine 1134.55
    3-pentanone 422.84
    furfural 682.74
    n-dodecane 19.77
    diethylene glycol 345.36
    diisopropyl ether 234.39
    tert-amyl alcohol 430.29
    acetylacetone 543.39
    n-hexadecane 23.95
    acetophenone 357.24
    methyl propionate 402.73
    isopentyl acetate 507.75
    trichloroethylene 1534.21
    n-nonanol 174.37
    cyclohexanol 656.68
    benzyl alcohol 348.58
    2-ethylhexanol 284.76
    isooctanol 180.94
    dipropyl ether 348.36
    1,2-dichlorobenzene 512.89
    ethyl lactate 153.13
    propylene carbonate 521.94
    n-methylformamide 282.37
    2-pentanol 443.67
    n-pentane 117.66
    1-propoxy-2-propanol 478.18
    1-methoxy-2-propyl acetate 473.49
    2-(2-methoxypropoxy) propanol 299.75
    mesitylene 276.1
    ε-caprolactone 815.94
    p-cymene 191.84
    epichlorohydrin 1122.5
    1,1,1-trichloroethane 988.63
    2-aminoethanol 175.82
    morpholine-4-carbaldehyde 621.43
    sulfolane 643.48
    2,2,4-trimethylpentane 50.52
    2-methyltetrahydrofuran 1320.77
    n-hexyl acetate 432.33
    isooctane 49.87
    2-(2-butoxyethoxy)ethanol 451.93
    sec-butyl acetate 271.43
    tert-butyl acetate 405.17
    decalin 83.38
    glycerin 148.43
    diglyme 790.58
    acrylic acid 238.34
    isopropyl myristate 159.31
    n-butyric acid 566.71
    acetyl acetate 354.25
    di(2-ethylhexyl) phthalate 163.1
    ethyl propionate 279.15
    nitromethane 481.91
    1,2-diethoxyethane 557.26
    benzonitrile 543.01
    trioctyl phosphate 117.36
    1-bromopropane 751.09
    gamma-valerolactone 1146.68
    n-decanol 127.34
    triethyl phosphate 142.19
    4-methyl-2-pentanol 259.56
    propionitrile 598.44
    vinylene carbonate 499.26
    1,1,2-trichlorotrifluoroethane 534.96
    DMS 303.05
    cumene 192.52
    2-octanol 147.34
    2-hexanone 378.81
    octyl acetate 195.07
    limonene 248.51
    1,2-dimethoxyethane 667.88
    ethyl orthosilicate 143.26
    tributyl phosphate 138.56
    diacetone alcohol 382.83
    N,N-dimethylaniline 252.36
    acrylonitrile 503.27
    aniline 610.4
    1,3-propanediol 338.31
    bromobenzene 735.13
    dibromomethane 1254.78
    1,1,2,2-tetrachloroethane 1216.84
    2-methyl-cyclohexyl acetate 275.96
    tetrabutyl urea 158.04
    diisobutyl methanol 177.86
    2-phenylethanol 393.21
    styrene 346.74
    dioctyl adipate 208.42
    dimethyl sulfate 194.12
    ethyl butyrate 336.21
    methyl lactate 184.98
    butyl lactate 244.38
    diethyl carbonate 208.01
    propanediol butyl ether 325.46
    triethyl orthoformate 241.62
    p-tert-butyltoluene 186.37
    methyl 4-tert-butylbenzoate 282.0
    morpholine 1552.29
    tert-butylamine 481.87
    n-dodecanol 97.58
    dimethoxymethane 510.65
    ethylene carbonate 458.77
    cyrene 272.39
    2-ethoxyethyl acetate 448.69
    2-ethylhexyl acetate 385.9
    1,2,4-trichlorobenzene 582.58
    4-methylpyridine 1093.27
    dibutyl ether 271.03
    2,6-dimethyl-4-heptanol 177.86
    DEF 447.85
    dimethyl isosorbide 503.07
    tetrachloroethylene 748.18
    eugenol 270.63
    triacetin 338.63
    span 80 285.26
    1,4-butanediol 115.86
    1,1-dichloroethane 1193.74
    2-methyl-1-pentanol 305.63
    methyl formate 229.44
    2-methyl-1-butanol 462.58
    n-decane 36.8
    butyronitrile 662.71
    3,7-dimethyl-1-octanol 220.54
    1-chlorooctane 158.36
    1-chlorotetradecane 60.68
    n-nonane 35.9
    undecane 25.65
    tert-butylcyclohexane 68.82
    cyclooctane 82.33
    cyclopentanol 590.9
    tetrahydropyran 1818.44
    tert-amyl methyl ether 375.09
    2,5,8-trioxanonane 470.39
    1-hexene 281.43
    2-isopropoxyethanol 269.21
    2,2,2-trifluoroethanol 122.77
    methyl butyrate 371.36

    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