Tropone

Overview IFRA Request a quote

  • Identifiers

    CAS number
    539-80-0

    Molecular formula
    C7H6O

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

    Safety labels

  • Odor profile

    Fragrance
    Sweet 86.85%
    Almond 57.99%
    Phenolic 57.51%
    Nutty 54.21%
    Coumarinic 48.2%
    Bitter 46.19%
    Powdery 41.42%
    Cherry 40.63%
    Medicinal 39.86%
    Spicy 38.4%

     

    Flavor
    Sweet 62.04%
    Bitter 55.2%
    Almond 43.6%
    Phenolic 40.9%
    Green 38.03%
    Cherry 36.72%
    Balsam 30.64%
    Medical 29.14%
    Chemical 29.01%
    Tonka 25.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    7.5 (neutral)

    Molecular weight
    106.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    190°C

    Flash point

    • 53.41 ˚C est.

  • Synonyms

    • Tropone
    • 539-80-0
    • cyclohepta-2,4,6-trien-1-one
    • 2,4,6-CYCLOHEPTATRIEN-1-ONE
    • Cycloheptatrienone
    • CO48X7SUFH
    • cyclohepta-2,4,6-trienone
    • DTXSID60202169
    • RefChem:192268
    • DTXCID10124660
    • 208-725-6
    • MFCD00014331
    • Tropon
    • 2,4,6-Cycloheptatriene-1-one
    • UNII-CO48X7SUFH
    • EINECS 208-725-6
    • Tropone, 97%
    • 2,4,6-cycloheptatrienone
    • SCHEMBL316824
    • 2,4,6-cycloheptatrien-1-on
    • orb2278572
    • SCHEMBL1618609
    • SCHEMBL19331457
    • SBB057378
    • 2,4,6-CYCLOHEPTATRIN-1-ONE
    • AKOS024365345
    • FC59201
    • HY-W035904
    • SY128979
    • DB-052444
    • CS-0088241
    • NS00043109
    • ST50998275
    • D74673
    • F615701
    • Q413630
    • doi:10.14272/QVWDCTQRORVHHT-UHFFFAOYSA-N.1
    • InChI=1/C7H6O/c8-7-5-3-1-2-4-6-7/h1-6
    • 539-80-0

  • Applications

    Tropone (CAS 539-80-0) is primarily used as an intermediate in organic synthesis, serving as a building block for the preparation of heterocyclic compounds and tropone derivatives. It is employed in research as a precursor for complex synthetic sequences and as a reactive partner in cycloaddition and rearrangement chemistry. In organometallic chemistry, tropone or its derivatives can function as ligands or scaffolds for catalyst development. It is also studied as a potential building block for pharmaceutical and agrochemical research, and for advanced materials such as polymers and functional materials. Its use is typically at the research and development stage and is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 213.47
    methanol 178.69
    isopropanol 176.14
    water 1.87
    ethyl acetate 494.38
    n-propanol 202.51
    acetone 793.85
    n-butanol 166.69
    acetonitrile 797.92
    DMF 1220.32
    toluene 107.35
    isobutanol 148.64
    1,4-dioxane 707.46
    methyl acetate 628.71
    THF 618.13
    2-butanone 663.53
    n-pentanol 135.62
    sec-butanol 185.13
    n-hexane 55.82
    ethylene glycol 54.95
    NMP 968.34
    cyclohexane 51.2
    DMSO 1038.53
    n-butyl acetate 275.06
    n-octanol 110.64
    chloroform 1265.92
    n-propyl acetate 360.09
    acetic acid 527.55
    dichloromethane 1133.37
    cyclohexanone 728.4
    propylene glycol 75.3
    isopropyl acetate 232.03
    DMAc 745.17
    2-ethoxyethanol 216.56
    isopentanol 146.13
    n-heptane 30.58
    ethyl formate 285.57
    1,2-dichloroethane 789.03
    n-hexanol 119.1
    2-methoxyethanol 342.32
    isobutyl acetate 175.08
    tetrachloromethane 116.66
    n-pentyl acetate 213.48
    transcutol 1388.71
    n-heptanol 79.22
    ethylbenzene 100.28
    MIBK 198.58
    2-propoxyethanol 207.47
    tert-butanol 217.27
    MTBE 224.85
    2-butoxyethanol 168.77
    propionic acid 479.52
    o-xylene 83.83
    formic acid 119.89
    diethyl ether 323.18
    m-xylene 67.07
    p-xylene 148.3
    chlorobenzene 322.89
    dimethyl carbonate 205.02
    n-octane 15.71
    formamide 366.23
    cyclopentanone 911.83
    2-pentanone 406.04
    anisole 291.43
    cyclopentyl methyl ether 264.48
    gamma-butyrolactone 1158.57
    1-methoxy-2-propanol 268.45
    pyridine 852.06
    3-pentanone 362.92
    furfural 755.48
    n-dodecane 13.89
    diethylene glycol 146.86
    diisopropyl ether 84.57
    tert-amyl alcohol 192.08
    acetylacetone 482.47
    n-hexadecane 15.84
    acetophenone 326.53
    methyl propionate 402.29
    isopentyl acetate 222.06
    trichloroethylene 1479.48
    n-nonanol 97.04
    cyclohexanol 168.21
    benzyl alcohol 172.94
    2-ethylhexanol 95.74
    isooctanol 73.57
    dipropyl ether 163.66
    1,2-dichlorobenzene 305.68
    ethyl lactate 134.08
    propylene carbonate 541.03
    n-methylformamide 540.86
    2-pentanol 130.44
    n-pentane 29.02
    1-propoxy-2-propanol 179.04
    1-methoxy-2-propyl acetate 238.73
    2-(2-methoxypropoxy) propanol 239.43
    mesitylene 51.86
    ε-caprolactone 612.28
    p-cymene 55.7
    epichlorohydrin 836.84
    1,1,1-trichloroethane 569.75
    2-aminoethanol 124.6
    morpholine-4-carbaldehyde 726.62
    sulfolane 1136.72
    2,2,4-trimethylpentane 17.91
    2-methyltetrahydrofuran 493.77
    n-hexyl acetate 309.27
    isooctane 13.26
    2-(2-butoxyethoxy)ethanol 332.68
    sec-butyl acetate 197.29
    tert-butyl acetate 216.22
    decalin 34.19
    glycerin 123.18
    diglyme 710.82
    acrylic acid 455.57
    isopropyl myristate 121.13
    n-butyric acid 403.09
    acetyl acetate 324.04
    di(2-ethylhexyl) phthalate 88.39
    ethyl propionate 308.08
    nitromethane 1369.82
    1,2-diethoxyethane 408.53
    benzonitrile 322.32
    trioctyl phosphate 65.93
    1-bromopropane 320.22
    gamma-valerolactone 870.16
    n-decanol 70.9
    triethyl phosphate 107.1
    4-methyl-2-pentanol 77.19
    propionitrile 456.97
    vinylene carbonate 510.8
    1,1,2-trichlorotrifluoroethane 568.95
    DMS 340.79
    cumene 71.74
    2-octanol 70.67
    2-hexanone 360.22
    octyl acetate 143.93
    limonene 83.33
    1,2-dimethoxyethane 499.71
    ethyl orthosilicate 91.81
    tributyl phosphate 94.01
    diacetone alcohol 249.56
    N,N-dimethylaniline 177.03
    acrylonitrile 679.21
    aniline 194.72
    1,3-propanediol 160.53
    bromobenzene 329.14
    dibromomethane 686.28
    1,1,2,2-tetrachloroethane 1073.24
    2-methyl-cyclohexyl acetate 150.04
    tetrabutyl urea 133.96
    diisobutyl methanol 66.85
    2-phenylethanol 144.35
    styrene 156.26
    dioctyl adipate 187.9
    dimethyl sulfate 367.4
    ethyl butyrate 235.0
    methyl lactate 178.64
    butyl lactate 152.16
    diethyl carbonate 175.9
    propanediol butyl ether 177.52
    triethyl orthoformate 147.53
    p-tert-butyltoluene 51.89
    methyl 4-tert-butylbenzoate 226.36
    morpholine 692.59
    tert-butylamine 138.46
    n-dodecanol 55.33
    dimethoxymethane 351.52
    ethylene carbonate 385.15
    cyrene 185.67
    2-ethoxyethyl acetate 301.53
    2-ethylhexyl acetate 175.21
    1,2,4-trichlorobenzene 348.92
    4-methylpyridine 529.58
    dibutyl ether 215.94
    2,6-dimethyl-4-heptanol 66.85
    DEF 514.17
    dimethyl isosorbide 362.42
    tetrachloroethylene 613.96
    eugenol 213.95
    triacetin 329.4
    span 80 194.38
    1,4-butanediol 65.92
    1,1-dichloroethane 683.93
    2-methyl-1-pentanol 128.98
    methyl formate 362.9
    2-methyl-1-butanol 146.02
    n-decane 22.97
    butyronitrile 340.65
    3,7-dimethyl-1-octanol 109.15
    1-chlorooctane 100.87
    1-chlorotetradecane 37.84
    n-nonane 23.85
    undecane 17.37
    tert-butylcyclohexane 29.54
    cyclooctane 16.2
    cyclopentanol 225.51
    tetrahydropyran 522.57
    tert-amyl methyl ether 165.85
    2,5,8-trioxanonane 464.88
    1-hexene 170.02
    2-isopropoxyethanol 160.99
    2,2,2-trifluoroethanol 208.68
    methyl butyrate 431.38

    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