4,7,7-Trimethylbicyclo(4.1.0)hept-3-en-2-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    81800-50-2

    Molecular formula
    C10H14O

    SMILES
    CC1=CC(=O)C2C(C1)C2(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 64.45%
    Mint 59.16%
    Fruity 53.9%
    Herbal 53.08%
    Camphoreous 50.44%
    Spicy 50.38%
    Tobacco 39.46%
    Fresh 38.12%
    Cedar 36.09%
    Sweet 33.45%

     

    Flavor
    Bitter 42.15%
    Minty 39.14%
    Fresh 24.27%
    Basil 21.62%
    Camphor 21.46%
    Cedarleaf 21.31%
    Spicy 21.17%
    Ripe apricot 20.69%
    Herbal 20.64%
    Red fruit 20.55%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    8.02 (weak base)

    Molecular weight
    150.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    240°C

    Flash point

    • 73.62 ˚C est.

  • Synonyms

    • 4,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-one
    • 81800-50-2
    • DTXSID60542395
    • 4,7,7-Trimethylbicyclo(4.1.0)hept-3-en-2-one
    • RefChem:1069536
    • DTXCID10493181
    • 3-Caren-5-one
    • car-3-en-5-one
    • Bicyclo[4.1.0]hept-3-en-2-one, 4,7,7-trimethyl-
    • SCHEMBL10505735
    • CHEBI:192933
    • NS00077379
    • 4,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-one, 9CI
    • 81800-50-2

  • Applications

    Chemical name 4,7,7-Trimethylbicyclo(4.1.0)hept-3-en-2-one (CAS 81800-50-2) is used primarily in fragrance and cosmetics as an aroma ingredient with woody and balsamic notes, and often serves as a key intermediate for synthesizing other fragrance compounds. In practice, it finds application in perfumes and personal care products, and is also present in household cleaning and care formulations; industrially, it is commonly employed as a precursor in the synthesis of terpene-derived aromas and related fragrance systems, and can be used in coatings and inks to impart a stable, distinctive scent.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 334.41
    methanol 337.52
    isopropanol 357.24
    water 4.1
    ethyl acetate 359.38
    n-propanol 294.32
    acetone 502.94
    n-butanol 288.03
    acetonitrile 372.3
    DMF 416.8
    toluene 204.85
    isobutanol 255.28
    1,4-dioxane 644.52
    methyl acetate 384.26
    THF 990.96
    2-butanone 409.16
    n-pentanol 194.08
    sec-butanol 278.76
    n-hexane 69.83
    ethylene glycol 131.9
    NMP 343.04
    cyclohexane 77.96
    DMSO 297.45
    n-butyl acetate 239.54
    n-octanol 188.43
    chloroform 814.85
    n-propyl acetate 218.03
    acetic acid 280.38
    dichloromethane 583.86
    cyclohexanone 436.26
    propylene glycol 190.02
    isopropyl acetate 270.11
    DMAc 290.16
    2-ethoxyethanol 272.21
    isopentanol 261.5
    n-heptane 47.31
    ethyl formate 209.49
    1,2-dichloroethane 365.2
    n-hexanol 306.64
    2-methoxyethanol 441.91
    isobutyl acetate 173.15
    tetrachloromethane 140.12
    n-pentyl acetate 179.09
    transcutol 584.71
    n-heptanol 162.97
    ethylbenzene 146.18
    MIBK 272.94
    2-propoxyethanol 478.22
    tert-butanol 372.96
    MTBE 336.88
    2-butoxyethanol 263.41
    propionic acid 248.35
    o-xylene 140.31
    formic acid 116.7
    diethyl ether 372.93
    m-xylene 193.04
    p-xylene 181.64
    chlorobenzene 240.07
    dimethyl carbonate 167.5
    n-octane 28.98
    formamide 146.75
    cyclopentanone 585.66
    2-pentanone 363.36
    anisole 256.24
    cyclopentyl methyl ether 430.59
    gamma-butyrolactone 608.38
    1-methoxy-2-propanol 423.43
    pyridine 353.59
    3-pentanone 258.69
    furfural 393.41
    n-dodecane 25.57
    diethylene glycol 353.11
    diisopropyl ether 162.68
    tert-amyl alcohol 267.62
    acetylacetone 382.6
    n-hexadecane 28.69
    acetophenone 205.35
    methyl propionate 289.71
    isopentyl acetate 240.01
    trichloroethylene 647.87
    n-nonanol 158.69
    cyclohexanol 265.76
    benzyl alcohol 178.1
    2-ethylhexanol 165.82
    isooctanol 139.51
    dipropyl ether 182.52
    1,2-dichlorobenzene 217.79
    ethyl lactate 142.19
    propylene carbonate 328.32
    n-methylformamide 235.7
    2-pentanol 255.37
    n-pentane 69.78
    1-propoxy-2-propanol 309.62
    1-methoxy-2-propyl acetate 284.5
    2-(2-methoxypropoxy) propanol 218.6
    mesitylene 126.78
    ε-caprolactone 375.89
    p-cymene 91.11
    epichlorohydrin 632.08
    1,1,1-trichloroethane 414.47
    2-aminoethanol 198.73
    morpholine-4-carbaldehyde 396.43
    sulfolane 468.0
    2,2,4-trimethylpentane 41.13
    2-methyltetrahydrofuran 558.82
    n-hexyl acetate 304.78
    isooctane 44.6
    2-(2-butoxyethoxy)ethanol 291.3
    sec-butyl acetate 179.56
    tert-butyl acetate 286.6
    decalin 54.55
    glycerin 218.08
    diglyme 440.64
    acrylic acid 219.27
    isopropyl myristate 117.06
    n-butyric acid 297.56
    acetyl acetate 239.15
    di(2-ethylhexyl) phthalate 104.48
    ethyl propionate 213.02
    nitromethane 448.36
    1,2-diethoxyethane 231.7
    benzonitrile 226.3
    trioctyl phosphate 86.57
    1-bromopropane 277.09
    gamma-valerolactone 603.35
    n-decanol 120.8
    triethyl phosphate 96.54
    4-methyl-2-pentanol 182.46
    propionitrile 288.76
    vinylene carbonate 291.42
    1,1,2-trichlorotrifluoroethane 357.93
    DMS 240.21
    cumene 112.31
    2-octanol 135.17
    2-hexanone 246.05
    octyl acetate 145.72
    limonene 114.44
    1,2-dimethoxyethane 398.76
    ethyl orthosilicate 95.84
    tributyl phosphate 95.75
    diacetone alcohol 308.09
    N,N-dimethylaniline 163.66
    acrylonitrile 320.03
    aniline 206.55
    1,3-propanediol 258.17
    bromobenzene 247.92
    dibromomethane 417.47
    1,1,2,2-tetrachloroethane 500.88
    2-methyl-cyclohexyl acetate 165.16
    tetrabutyl urea 107.7
    diisobutyl methanol 118.24
    2-phenylethanol 237.0
    styrene 143.81
    dioctyl adipate 131.95
    dimethyl sulfate 210.78
    ethyl butyrate 177.1
    methyl lactate 189.8
    butyl lactate 153.67
    diethyl carbonate 127.97
    propanediol butyl ether 260.73
    triethyl orthoformate 132.52
    p-tert-butyltoluene 95.97
    methyl 4-tert-butylbenzoate 204.69
    morpholine 583.67
    tert-butylamine 252.97
    n-dodecanol 94.29
    dimethoxymethane 397.08
    ethylene carbonate 248.63
    cyrene 193.41
    2-ethoxyethyl acetate 221.79
    2-ethylhexyl acetate 180.51
    1,2,4-trichlorobenzene 252.4
    4-methylpyridine 335.6
    dibutyl ether 166.87
    2,6-dimethyl-4-heptanol 118.24
    DEF 253.95
    dimethyl isosorbide 307.7
    tetrachloroethylene 307.93
    eugenol 194.56
    triacetin 211.06
    span 80 200.34
    1,4-butanediol 126.12
    1,1-dichloroethane 465.31
    2-methyl-1-pentanol 179.92
    methyl formate 227.67
    2-methyl-1-butanol 236.07
    n-decane 41.26
    butyronitrile 282.82
    3,7-dimethyl-1-octanol 176.38
    1-chlorooctane 125.03
    1-chlorotetradecane 55.73
    n-nonane 41.9
    undecane 32.02
    tert-butylcyclohexane 56.65
    cyclooctane 39.62
    cyclopentanol 308.76
    tetrahydropyran 546.2
    tert-amyl methyl ether 228.58
    2,5,8-trioxanonane 274.17
    1-hexene 162.34
    2-isopropoxyethanol 224.38
    2,2,2-trifluoroethanol 144.9
    methyl butyrate 238.86

    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