Gamma-Thujaplicin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    672-76-4

    Molecular formula
    C10H12O2

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

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 72.72%
    Spicy 63.59%
    Woody 59.67%
    Medicinal 47.22%
    Smoky 42.81%
    Herbal 40.24%
    Burnt 35.32%
    Leathery 32.69%
    Sweet 32.4%
    Dry 31.02%

     

    Flavor
    Spicy 56.55%
    Woody 53.67%
    Phenolic 50.79%
    Herbal 49.13%
    Medicinal 47.73%
    Spice 44.12%
    Bitter 34.44%
    Camphor 27.55%
    Cumin 26.32%
    Smoky 26.06%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    8.99 (weak base)

    Molecular weight
    164.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    269°C

    Flash point

    • 117.75 ˚C est.

  • Synonyms

    • gamma-Thujaplicin
    • 672-76-4
    • 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
    • DTXSID2060969
    • 2-hydroxy-5-isopropyl-cyclohepta-2,4,6-trien-1-one
    • RefChem:142366
    • DTXCID5044869
    • 5-Isopropyltropolone
    • gamma-Thujaplicine
    • THUJAPLICIN, ALPHA
    • .gamma.-Thujaplicin
    • 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(1-methylethyl)-
    • NSC43338
    • .gamma.-Thujaplicine
    • 2-Hydroxy-5-isopropyl-2,4,6-cycloheptatrien-1-one
    • 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-isopropyl-
    • NSC402794
    • CA2K6LJ2BV
    • MLS002608534
    • MLS002702822
    • CHEMBL1275999
    • NSC18805
    • NSC-18805
    • NSC-43338
    • NSC-402794
    • 2-Hydroxy-5-isopropylcyclohepta-2,4,6-trien-1-one
    • WLN: L7VJ BQ EY1&1
    • SMR001527281
    • 2,6-Cycloheptatrien-1-one, 2-hydroxy-5-isopropyl-
    • NSC 18805
    • NSC 43338
    • NSC 402794
    • BRN 2044323
    • 2,6-Cycloheptatrien-1-one, 2-hydroxy-5-(1-methylethyl)-
    • AI3-28399
    • | pound-Thujaplicin
    • Thujaplicin, .alpha.
    • 2-hydroxy-5-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
    • THUJAPLICIN, A-
    • UNII-CA2K6LJ2BV
    • NCIMech_000101
    • 2-Hydroxy-5-isopropyl- 2,4,6-cycloheptatrienone
    • 4-08-00-00495 (Beilstein Handbook Reference)
    • SCHEMBL10668692
    • CHEBI:10578
    • 2-Hydroxy-5-(1-methylethyl)-2,4,6-cycloheptatrien-1-one
    • BDBM50330795
    • CCG-35377
    • AKOS006276241
    • NCI60_001566
    • C09905
    • A835689
    • Q27108661
    • 2-Hydroxy-5-isopropyl-2,4,6-cycloheptatrien-1-one #
    • 2-hydroxy-5-propan-2-yl-1-cyclohepta-2,4,6-trienone
    • 2-oxidanyl-5-propan-2-yl-cyclohepta-2,4,6-trien-1-one
    • 672-76-4

  • Applications

    Gamma-Thujaplicin (CAS 672-76-4) is a natural tropolone derivative studied primarily as an antimicrobial biocide, effective against fungi and bacteria, for wood protection, and it is also used as an antimicrobial additive in coatings and adhesives; it is evaluated as a potential lead compound in agrochemical and pharmaceutical research, and it can function as a synthetic intermediate in the manufacture of specialty chemicals for industrial applications, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 562.29
    methanol 383.41
    isopropanol 303.7
    water 0.49
    ethyl acetate 786.28
    n-propanol 383.05
    acetone 1191.3
    n-butanol 289.64
    acetonitrile 721.14
    DMF 1996.26
    toluene 64.51
    isobutanol 219.95
    1,4-dioxane 858.56
    methyl acetate 812.2
    THF 1415.84
    2-butanone 842.72
    n-pentanol 134.93
    sec-butanol 222.92
    n-hexane 3.0
    ethylene glycol 89.73
    NMP 1226.57
    cyclohexane 7.38
    DMSO 1357.39
    n-butyl acetate 337.84
    n-octanol 69.0
    chloroform 522.13
    n-propyl acetate 233.11
    acetic acid 432.05
    dichloromethane 1162.53
    cyclohexanone 757.67
    propylene glycol 126.45
    isopropyl acetate 256.66
    DMAc 894.41
    2-ethoxyethanol 288.71
    isopentanol 198.14
    n-heptane 7.18
    ethyl formate 515.11
    1,2-dichloroethane 746.99
    n-hexanol 171.11
    2-methoxyethanol 732.88
    isobutyl acetate 105.45
    tetrachloromethane 50.56
    n-pentyl acetate 140.52
    transcutol 798.98
    n-heptanol 71.77
    ethylbenzene 38.73
    MIBK 188.63
    2-propoxyethanol 362.81
    tert-butanol 338.02
    MTBE 260.59
    2-butoxyethanol 166.14
    propionic acid 392.29
    o-xylene 49.97
    formic acid 143.51
    diethyl ether 295.72
    m-xylene 53.93
    p-xylene 55.59
    chlorobenzene 195.6
    dimethyl carbonate 214.66
    n-octane 3.57
    formamide 569.54
    cyclopentanone 1417.78
    2-pentanone 536.26
    anisole 176.41
    cyclopentyl methyl ether 298.01
    gamma-butyrolactone 1659.19
    1-methoxy-2-propanol 460.31
    pyridine 590.14
    3-pentanone 331.07
    furfural 869.44
    n-dodecane 4.59
    diethylene glycol 256.97
    diisopropyl ether 50.85
    tert-amyl alcohol 240.99
    acetylacetone 591.28
    n-hexadecane 5.35
    acetophenone 188.66
    methyl propionate 567.04
    isopentyl acetate 239.39
    trichloroethylene 1242.17
    n-nonanol 61.39
    cyclohexanol 150.77
    benzyl alcohol 145.46
    2-ethylhexanol 93.8
    isooctanol 58.91
    dipropyl ether 109.36
    1,2-dichlorobenzene 187.52
    ethyl lactate 102.28
    propylene carbonate 646.79
    n-methylformamide 944.54
    2-pentanol 135.26
    n-pentane 4.2
    1-propoxy-2-propanol 227.33
    1-methoxy-2-propyl acetate 322.06
    2-(2-methoxypropoxy) propanol 168.25
    mesitylene 34.81
    ε-caprolactone 623.03
    p-cymene 44.23
    epichlorohydrin 1627.37
    1,1,1-trichloroethane 384.13
    2-aminoethanol 211.06
    morpholine-4-carbaldehyde 884.48
    sulfolane 1308.77
    2,2,4-trimethylpentane 5.49
    2-methyltetrahydrofuran 765.7
    n-hexyl acetate 186.02
    isooctane 4.56
    2-(2-butoxyethoxy)ethanol 247.06
    sec-butyl acetate 126.13
    tert-butyl acetate 237.66
    decalin 7.1
    glycerin 152.41
    diglyme 497.71
    acrylic acid 306.16
    isopropyl myristate 66.58
    n-butyric acid 431.22
    acetyl acetate 307.4
    di(2-ethylhexyl) phthalate 74.29
    ethyl propionate 216.29
    nitromethane 1490.93
    1,2-diethoxyethane 265.67
    benzonitrile 219.74
    trioctyl phosphate 55.66
    1-bromopropane 208.23
    gamma-valerolactone 1383.42
    n-decanol 48.5
    triethyl phosphate 81.92
    4-methyl-2-pentanol 66.76
    propionitrile 381.3
    vinylene carbonate 498.68
    1,1,2-trichlorotrifluoroethane 458.4
    DMS 203.38
    cumene 32.38
    2-octanol 47.7
    2-hexanone 202.71
    octyl acetate 93.3
    limonene 69.19
    1,2-dimethoxyethane 533.25
    ethyl orthosilicate 73.25
    tributyl phosphate 72.82
    diacetone alcohol 312.44
    N,N-dimethylaniline 91.62
    acrylonitrile 546.32
    aniline 156.25
    1,3-propanediol 328.28
    bromobenzene 173.64
    dibromomethane 438.08
    1,1,2,2-tetrachloroethane 620.63
    2-methyl-cyclohexyl acetate 135.2
    tetrabutyl urea 87.83
    diisobutyl methanol 54.54
    2-phenylethanol 158.81
    styrene 51.77
    dioctyl adipate 115.53
    dimethyl sulfate 344.75
    ethyl butyrate 199.27
    methyl lactate 194.31
    butyl lactate 108.03
    diethyl carbonate 134.68
    propanediol butyl ether 148.68
    triethyl orthoformate 107.78
    p-tert-butyltoluene 43.68
    methyl 4-tert-butylbenzoate 154.13
    morpholine 1019.98
    tert-butylamine 141.57
    n-dodecanol 37.68
    dimethoxymethane 672.24
    ethylene carbonate 397.06
    cyrene 197.52
    2-ethoxyethyl acetate 261.21
    2-ethylhexyl acetate 171.98
    1,2,4-trichlorobenzene 225.35
    4-methylpyridine 461.52
    dibutyl ether 81.22
    2,6-dimethyl-4-heptanol 54.54
    DEF 575.92
    dimethyl isosorbide 359.04
    tetrachloroethylene 320.22
    eugenol 135.84
    triacetin 188.08
    span 80 139.88
    1,4-butanediol 91.17
    1,1-dichloroethane 529.69
    2-methyl-1-pentanol 113.46
    methyl formate 688.54
    2-methyl-1-butanol 177.54
    n-decane 6.24
    butyronitrile 349.85
    3,7-dimethyl-1-octanol 70.25
    1-chlorooctane 40.17
    1-chlorotetradecane 18.4
    n-nonane 5.02
    undecane 5.44
    tert-butylcyclohexane 7.04
    cyclooctane 2.65
    cyclopentanol 274.55
    tetrahydropyran 551.47
    tert-amyl methyl ether 148.9
    2,5,8-trioxanonane 318.64
    1-hexene 23.67
    2-isopropoxyethanol 169.72
    2,2,2-trifluoroethanol 158.36
    methyl butyrate 309.52

    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