2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    1946-74-3

    Molecular formula
    C10H12O2

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

    Retention indicies (RI)

    • DB5: 1403.5

  • Odor profile

    Phenolic 74.05%
    Spicy 58.7%
    Woody 53.57%
    Medicinal 48.74%
    Sweet 46.51%
    Smoky 45.76%
    Burnt 41.44%
    Herbal 37.35%
    Leathery 31.48%
    Caramellic 29.14%

    Scent© AI

  • Properties

    XLogP3-AA
    2.1

    Molecular weight
    164.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    293°C

    Flash point est.
    108.67 ˚C

  • Synonyms

    • alpha-Thujaplicin
    • 1946-74-3
    • 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-
    • 2-hydroxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one
    • 6TU33PGY8A
    • CHEMBL1275969
    • thujaplicin
    • .alpha.-Thujaplicin
    • 3-Isopropyltropolone
    • UNII-6TU33PGY8A
    • SCHEMBL355645
    • 2-hydroxy-3-isopropyl-2,4,6-cycloheptatrien-1-one
    • DTXSID70173098
    • 2-HYDROXY-3-ISOPROPYLCYCLOHEPTA-2,4,6-TRIEN-1-ONE
    • BDBM50330793
    • AKOS025402371
    • AC-8489
    • 285992-14-5
    • DB-269411
    • 2-hydroxy-3-isopropyl-cyclohepta-2,4,6-trien-1-one
    • 2-hydroxy-3-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
    • 2,4,6-CYCLOHEPTATRIEN-1-ONE, 2-HYDROXY-7-(1-METHYLETHYL)-
    • 3IT

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 866.74
    methanol 975.98
    isopropanol 638.01
    water 2.32
    ethyl acetate 829.54
    n-propanol 692.69
    acetone 1966.97
    n-butanol 476.35
    acetonitrile 1394.04
    DMF 1927.01
    toluene 248.94
    isobutanol 441.25
    1,4-dioxane 2083.55
    methyl acetate 1119.96
    THF 2443.58
    2-butanone 1255.38
    n-pentanol 345.88
    sec-butanol 466.62
    n-hexane 57.16
    ethylene glycol 212.59
    NMP 1216.2
    cyclohexane 68.19
    DMSO 2013.12
    n-butyl acetate 497.43
    n-octanol 222.76
    chloroform 1454.97
    n-propyl acetate 505.85
    acetic acid 568.03
    dichloromethane 1592.95
    cyclohexanone 1341.16
    propylene glycol 195.88
    isopropyl acetate 385.87
    DMAc 671.17
    2-ethoxyethanol 532.76
    isopentanol 321.53
    n-heptane 32.77
    ethyl formate 602.96
    1,2-dichloroethane 1442.17
    n-hexanol 387.37
    2-methoxyethanol 948.43
    isobutyl acetate 265.84
    tetrachloromethane 193.86
    n-pentyl acetate 291.86
    transcutol 793.2
    n-heptanol 218.01
    ethylbenzene 158.79
    MIBK 380.89
    2-propoxyethanol 592.73
    tert-butanol 593.76
    MTBE 618.42
    2-butoxyethanol 332.05
    propionic acid 570.83
    o-xylene 151.88
    formic acid 211.61
    diethyl ether 852.38
    m-xylene 185.97
    p-xylene 197.18
    chlorobenzene 467.89
    dimethyl carbonate 291.41
    n-octane 26.05
    formamide 481.62
    cyclopentanone 1929.04
    2-pentanone 830.85
    anisole 361.35
    cyclopentyl methyl ether 678.89
    gamma-butyrolactone 2032.82
    1-methoxy-2-propanol 635.36
    pyridine 967.82
    3-pentanone 583.2
    furfural 1029.25
    n-dodecane 22.81
    diethylene glycol 457.89
    diisopropyl ether 171.05
    tert-amyl alcohol 423.59
    acetylacetone 739.24
    n-hexadecane 26.95
    acetophenone 309.87
    methyl propionate 672.95
    isopentyl acetate 371.26
    trichloroethylene 1924.92
    n-nonanol 184.11
    cyclohexanol 400.55
    benzyl alcohol 264.61
    2-ethylhexanol 189.57
    isooctanol 173.53
    dipropyl ether 232.68
    1,2-dichlorobenzene 374.63
    ethyl lactate 185.73
    propylene carbonate 753.64
    n-methylformamide 1182.69
    2-pentanol 312.24
    n-pentane 47.4
    1-propoxy-2-propanol 365.13
    1-methoxy-2-propyl acetate 354.63
    2-(2-methoxypropoxy) propanol 220.68
    mesitylene 124.09
    ε-caprolactone 853.22
    p-cymene 86.19
    epichlorohydrin 2000.92
    1,1,1-trichloroethane 926.18
    2-aminoethanol 343.55
    morpholine-4-carbaldehyde 1024.46
    sulfolane 2052.51
    2,2,4-trimethylpentane 29.88
    2-methyltetrahydrofuran 1296.03
    n-hexyl acetate 411.25
    isooctane 30.52
    2-(2-butoxyethoxy)ethanol 352.3
    sec-butyl acetate 259.25
    tert-butyl acetate 404.96
    decalin 41.94
    glycerin 250.27
    diglyme 668.29
    acrylic acid 476.11
    isopropyl myristate 146.19
    n-butyric acid 579.71
    acetyl acetate 334.27
    di(2-ethylhexyl) phthalate 109.14
    ethyl propionate 359.79
    nitromethane 1638.82
    1,2-diethoxyethane 394.63
    benzonitrile 421.86
    trioctyl phosphate 107.78
    1-bromopropane 674.5
    gamma-valerolactone 1598.42
    n-decanol 142.71
    triethyl phosphate 112.86
    4-methyl-2-pentanol 165.77
    propionitrile 894.78
    vinylene carbonate 654.14
    1,1,2-trichlorotrifluoroethane 647.14
    DMS 312.19
    cumene 105.31
    2-octanol 173.18
    2-hexanone 510.36
    octyl acetate 198.3
    limonene 124.45
    1,2-dimethoxyethane 968.59
    ethyl orthosilicate 106.06
    tributyl phosphate 113.55
    diacetone alcohol 413.56
    N,N-dimethylaniline 188.42
    acrylonitrile 1154.21
    aniline 338.44
    1,3-propanediol 473.5
    bromobenzene 463.49
    dibromomethane 1061.48
    1,1,2,2-tetrachloroethane 1235.79
    2-methyl-cyclohexyl acetate 187.3
    tetrabutyl urea 155.6
    diisobutyl methanol 117.24
    2-phenylethanol 266.42
    styrene 207.88
    dioctyl adipate 170.57
    dimethyl sulfate 500.67
    ethyl butyrate 267.82
    methyl lactate 258.1
    butyl lactate 194.3
    diethyl carbonate 169.86
    propanediol butyl ether 294.58
    triethyl orthoformate 151.84
    p-tert-butyltoluene 89.31
    methyl 4-tert-butylbenzoate 251.33
    morpholine 1793.96
    tert-butylamine 299.27
    n-dodecanol 110.75
    dimethoxymethane 948.08
    ethylene carbonate 568.05
    cyrene 241.39
    2-ethoxyethyl acetate 349.54
    2-ethylhexyl acetate 272.39
    1,2,4-trichlorobenzene 407.67
    4-methylpyridine 773.42
    dibutyl ether 223.71
    2,6-dimethyl-4-heptanol 117.24
    DEF 667.28
    dimethyl isosorbide 402.34
    tetrachloroethylene 754.37
    eugenol 254.12
    triacetin 248.96
    span 80 203.51
    1,4-butanediol 209.3
    1,1-dichloroethane 1285.66
    2-methyl-1-pentanol 253.98
    methyl formate 965.57
    2-methyl-1-butanol 329.88
    n-decane 37.04
    butyronitrile 684.57
    3,7-dimethyl-1-octanol 164.77
    1-chlorooctane 169.9
    1-chlorotetradecane 65.05
    n-nonane 37.16
    undecane 28.7
    tert-butylcyclohexane 43.28
    cyclooctane 24.16
    cyclopentanol 571.18
    tetrahydropyran 1485.21
    tert-amyl methyl ether 331.7
    2,5,8-trioxanonane 388.06
    1-hexene 230.26
    2-isopropoxyethanol 337.55
    2,2,2-trifluoroethanol 227.68
    methyl butyrate 537.03

    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
Cedarleaf (Canada) 5 wood Thuja occidentalis L., fam. Taxodiaceae 1.25%