3,6,6-Trimethylcyclohepta-2,4-dien-1-one

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    2767-18-2

    Molecular formula
    C10H14O

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

    Retention indicies (RI)

    • Carbowax: 1668.0

  • Odor profile

    Mint 70.17%
    Fruity 65.42%
    Sweet 58.35%
    Woody 55.96%
    Herbal 55.48%
    Tobacco 52.05%
    Green 47.68%
    Spicy 46.57%
    Camphoreous 44.27%
    Musty 35.39%

    Scent© AI

  • Properties

    XLogP3-AA
    2.1

    Molecular weight
    150.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    234°C

    Flash point est.
    83.42 ˚C

  • Synonyms

    • 3,6,6-Trimethylcyclohepta-2,4-dien-1-one
    • 2767-18-2
    • DTXSID20558790
    • DTXCID70509570
    • 3,6,6-trimethylcyclohepta-2,4-dienone

  • Applications

    3,6,6-Trimethylcyclohepta-2,4-dien-1-one (CAS 2767-18-2) is used primarily as a fragrance ingredient and as an intermediate in aroma-chemical manufacturing, where its conjugated enone framework contributes warm woody–amber, fruity–floral and tobacco-like facets that add depth, diffusion and substantivity to fine fragrances, personal-care, deodorant and home-care scents; in parallel, as an activated dienone/Michael acceptor it serves as a versatile synthetic building block for conjugate additions and annulations (e.g., Robinson), participates in Diels–Alder as a dienophile, and undergoes selective reductions to substituted cycloheptanones, enabling libraries of terpenoid/ionone-type derivatives, precursors to novel odorants, and fundamental studies of conjugated enone reactivity, photochemistry, kinetics and odor modeling; it is also employed as a reference/secondary standard for GC–MS/HPLC method development in fragrance matrices and as a functional handle for surface/polymer modification via nucleophilic additions under mild conditions; typical use is at low dosages, with attention to safety, purity, and applicable IFRA/local regulatory limits.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 246.73
    methanol 329.69
    isopropanol 300.6
    water 3.46
    ethyl acetate 413.03
    n-propanol 307.87
    acetone 476.22
    n-butanol 297.81
    acetonitrile 366.11
    DMF 575.42
    toluene 332.88
    isobutanol 295.12
    1,4-dioxane 603.07
    methyl acetate 413.98
    THF 1094.74
    2-butanone 439.45
    n-pentanol 215.52
    sec-butanol 334.06
    n-hexane 222.92
    ethylene glycol 99.22
    NMP 701.86
    cyclohexane 228.4
    DMSO 350.98
    n-butyl acetate 314.07
    n-octanol 301.99
    chloroform 995.91
    n-propyl acetate 233.23
    acetic acid 296.82
    dichloromethane 616.06
    cyclohexanone 659.69
    propylene glycol 179.35
    isopropyl acetate 299.01
    DMAc 490.57
    2-ethoxyethanol 216.71
    isopentanol 294.52
    n-heptane 136.3
    ethyl formate 221.88
    1,2-dichloroethane 402.25
    n-hexanol 519.91
    2-methoxyethanol 366.78
    isobutyl acetate 186.52
    tetrachloromethane 203.94
    n-pentyl acetate 220.14
    transcutol 638.91
    n-heptanol 240.96
    ethylbenzene 216.64
    MIBK 335.24
    2-propoxyethanol 538.47
    tert-butanol 454.41
    MTBE 436.49
    2-butoxyethanol 287.44
    propionic acid 343.62
    o-xylene 240.45
    formic acid 102.05
    diethyl ether 398.32
    m-xylene 303.88
    p-xylene 263.05
    chlorobenzene 330.07
    dimethyl carbonate 196.16
    n-octane 65.33
    formamide 86.13
    cyclopentanone 765.91
    2-pentanone 426.42
    anisole 327.84
    cyclopentyl methyl ether 673.62
    gamma-butyrolactone 736.43
    1-methoxy-2-propanol 421.93
    pyridine 397.17
    3-pentanone 353.4
    furfural 482.54
    n-dodecane 56.45
    diethylene glycol 312.87
    diisopropyl ether 213.08
    tert-amyl alcohol 395.29
    acetylacetone 408.33
    n-hexadecane 62.59
    acetophenone 271.03
    methyl propionate 370.97
    isopentyl acetate 306.02
    trichloroethylene 751.85
    n-nonanol 244.7
    cyclohexanol 434.32
    benzyl alcohol 212.51
    2-ethylhexanol 305.9
    isooctanol 199.67
    dipropyl ether 299.34
    1,2-dichlorobenzene 322.95
    ethyl lactate 165.24
    propylene carbonate 449.95
    n-methylformamide 236.13
    2-pentanol 305.79
    n-pentane 173.56
    1-propoxy-2-propanol 411.73
    1-methoxy-2-propyl acetate 348.47
    2-(2-methoxypropoxy) propanol 288.78
    mesitylene 226.41
    ε-caprolactone 541.9
    p-cymene 150.96
    epichlorohydrin 630.58
    1,1,1-trichloroethane 608.15
    2-aminoethanol 169.6
    morpholine-4-carbaldehyde 553.47
    sulfolane 780.82
    2,2,4-trimethylpentane 93.33
    2-methyltetrahydrofuran 746.67
    n-hexyl acetate 436.98
    isooctane 84.5
    2-(2-butoxyethoxy)ethanol 376.68
    sec-butyl acetate 203.34
    tert-butyl acetate 352.67
    decalin 130.28
    glycerin 221.59
    diglyme 515.99
    acrylic acid 294.41
    isopropyl myristate 185.51
    n-butyric acid 389.94
    acetyl acetate 266.02
    di(2-ethylhexyl) phthalate 155.24
    ethyl propionate 258.64
    nitromethane 407.94
    1,2-diethoxyethane 261.83
    benzonitrile 276.79
    trioctyl phosphate 132.28
    1-bromopropane 392.86
    gamma-valerolactone 702.45
    n-decanol 190.79
    triethyl phosphate 135.45
    4-methyl-2-pentanol 221.5
    propionitrile 357.99
    vinylene carbonate 366.88
    1,1,2-trichlorotrifluoroethane 427.16
    DMS 308.36
    cumene 174.53
    2-octanol 207.08
    2-hexanone 282.64
    octyl acetate 224.85
    limonene 232.52
    1,2-dimethoxyethane 424.45
    ethyl orthosilicate 135.96
    tributyl phosphate 149.65
    diacetone alcohol 390.72
    N,N-dimethylaniline 250.0
    acrylonitrile 354.65
    aniline 276.47
    1,3-propanediol 204.62
    bromobenzene 355.21
    dibromomethane 482.22
    1,1,2,2-tetrachloroethane 671.31
    2-methyl-cyclohexyl acetate 238.67
    tetrabutyl urea 194.55
    diisobutyl methanol 187.1
    2-phenylethanol 299.44
    styrene 220.36
    dioctyl adipate 211.9
    dimethyl sulfate 310.08
    ethyl butyrate 236.26
    methyl lactate 230.14
    butyl lactate 194.72
    diethyl carbonate 163.91
    propanediol butyl ether 300.0
    triethyl orthoformate 172.16
    p-tert-butyltoluene 167.12
    methyl 4-tert-butylbenzoate 310.28
    morpholine 590.65
    tert-butylamine 340.38
    n-dodecanol 150.42
    dimethoxymethane 406.81
    ethylene carbonate 308.05
    cyrene 264.88
    2-ethoxyethyl acetate 237.11
    2-ethylhexyl acetate 246.94
    1,2,4-trichlorobenzene 371.3
    4-methylpyridine 445.92
    dibutyl ether 258.22
    2,6-dimethyl-4-heptanol 187.1
    DEF 402.78
    dimethyl isosorbide 433.33
    tetrachloroethylene 393.22
    eugenol 283.24
    triacetin 300.86
    span 80 301.03
    1,4-butanediol 105.19
    1,1-dichloroethane 569.48
    2-methyl-1-pentanol 222.25
    methyl formate 232.39
    2-methyl-1-butanol 294.11
    n-decane 87.94
    butyronitrile 351.01
    3,7-dimethyl-1-octanol 269.38
    1-chlorooctane 243.5
    1-chlorotetradecane 106.19
    n-nonane 94.12
    undecane 68.59
    tert-butylcyclohexane 129.77
    cyclooctane 116.97
    cyclopentanol 436.32
    tetrahydropyran 671.44
    tert-amyl methyl ether 379.59
    2,5,8-trioxanonane 360.32
    1-hexene 356.72
    2-isopropoxyethanol 208.77
    2,2,2-trifluoroethanol 133.87
    methyl butyrate 307.11

    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

Botanical

Name CAS Botanical Proportion
Baccharis genistelloides Baccharis genistelloides Pers. (Carqueja), fam. Asteraceae (Compositae) 0.51%