Thujic acid

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  • Identifiers

    CAS number
    499-89-8

    Molecular formula
    C10H12O2

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

    Safety labels

  • Odor profile

    Fragrance
    Spicy 51.38%
    Fruity 49.81%
    Herbal 45.26%
    Sweet 43.0%
    Green 39.58%
    Woody 33.03%
    Mint 32.97%
    Balsamic 27.7%
    Tobacco 27.34%
    Warm 24.68%

     

    Flavor
    Spice 27.9%
    Phenolic 27.36%
    Sweet 25.41%
    Spicy 23.38%
    Licorice 23.05%
    Mint 22.65%
    Balsam 22.57%
    Cinnamon 21.28%
    Maple syrup 21.11%
    Basil 20.91%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.22 (neutral)

    Molecular weight
    164.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    323°C

    Flash point

    • 144.54 ˚C est.

  • Synonyms

    • Thujic acid
    • 499-89-8
    • 5,5-dimethylcyclohepta-1,3,6-triene-1-carboxylic acid
    • 8P6RC5945T
    • 5,5-Dimethyl-1,3,6-cycloheptatriene-1-carboxylic acid
    • NSC-36728
    • DTXSID20198150
    • RefChem:189803
    • DTXCID50120641
    • NSC36728
    • dehydroperillic acid
    • Thujasaure
    • UNII-8P6RC5945T
    • NSC 36728
    • AI3-28400
    • THUJIC ACID [MI]
    • SCHEMBL2474863
    • AKOS006272352
    • DB-051713
    • NS00122522
    • Q27270848
    • 1,6-Cycloheptatriene-1-carboxylic acid, 5,5-dimethyl-
    • 1,3,6-Cycloheptatriene-1-carboxylic acid, 5,5-dimethyl-
    • 499-89-8

  • Applications

    Thujic acid (CAS 499-89-8) is used as a chemical intermediate in fragrance and flavor chemistry, enabling the synthesis of ester derivatives that establish scent profiles for perfumery. It can also serve as an odorant or fragrance ingredient in cosmetics and personal care products. In industrial manufacturing, it acts as a building block for specialty polymers and resin systems. In coatings and inks, it functions as a reactive intermediate for resin synthesis. It may also be evaluated for use in household cleaning formulations as a fragrance component, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 115.12
    methanol 109.33
    isopropanol 87.43
    water 0.5
    ethyl acetate 124.42
    n-propanol 100.8
    acetone 159.57
    n-butanol 86.78
    acetonitrile 84.77
    DMF 514.83
    toluene 17.17
    isobutanol 68.54
    1,4-dioxane 175.9
    methyl acetate 120.01
    THF 359.42
    2-butanone 138.05
    n-pentanol 54.76
    sec-butanol 76.99
    n-hexane 1.62
    ethylene glycol 29.67
    NMP 402.28
    cyclohexane 1.81
    DMSO 258.67
    n-butyl acetate 75.29
    n-octanol 42.66
    chloroform 78.87
    n-propyl acetate 57.69
    acetic acid 88.37
    dichloromethane 113.66
    cyclohexanone 153.45
    propylene glycol 62.09
    isopropyl acetate 73.61
    DMAc 314.43
    2-ethoxyethanol 93.44
    isopentanol 73.13
    n-heptane 3.47
    ethyl formate 75.94
    1,2-dichloroethane 76.34
    n-hexanol 83.18
    2-methoxyethanol 206.08
    isobutyl acetate 37.2
    tetrachloromethane 9.92
    n-pentyl acetate 49.26
    transcutol 208.22
    n-heptanol 45.59
    ethylbenzene 15.53
    MIBK 71.55
    2-propoxyethanol 156.53
    tert-butanol 115.89
    MTBE 58.79
    2-butoxyethanol 82.99
    propionic acid 86.75
    o-xylene 18.6
    formic acid 46.8
    diethyl ether 50.01
    m-xylene 23.33
    p-xylene 19.4
    chlorobenzene 33.26
    dimethyl carbonate 65.75
    n-octane 1.89
    formamide 100.04
    cyclopentanone 310.06
    2-pentanone 118.13
    anisole 64.78
    cyclopentyl methyl ether 92.3
    gamma-butyrolactone 341.17
    1-methoxy-2-propanol 187.77
    pyridine 93.26
    3-pentanone 69.14
    furfural 187.88
    n-dodecane 2.54
    diethylene glycol 119.92
    diisopropyl ether 18.36
    tert-amyl alcohol 90.11
    acetylacetone 142.38
    n-hexadecane 2.84
    acetophenone 65.49
    methyl propionate 126.49
    isopentyl acetate 72.58
    trichloroethylene 152.24
    n-nonanol 38.38
    cyclohexanol 47.55
    benzyl alcohol 51.16
    2-ethylhexanol 47.12
    isooctanol 36.9
    dipropyl ether 39.17
    1,2-dichlorobenzene 41.08
    ethyl lactate 45.11
    propylene carbonate 154.95
    n-methylformamide 182.74
    2-pentanol 57.24
    n-pentane 1.73
    1-propoxy-2-propanol 106.99
    1-methoxy-2-propyl acetate 111.17
    2-(2-methoxypropoxy) propanol 89.06
    mesitylene 17.05
    ε-caprolactone 139.15
    p-cymene 21.74
    epichlorohydrin 299.33
    1,1,1-trichloroethane 54.19
    2-aminoethanol 71.43
    morpholine-4-carbaldehyde 258.13
    sulfolane 341.75
    2,2,4-trimethylpentane 3.12
    2-methyltetrahydrofuran 185.5
    n-hexyl acetate 71.94
    isooctane 2.91
    2-(2-butoxyethoxy)ethanol 117.81
    sec-butyl acetate 44.38
    tert-butyl acetate 88.63
    decalin 3.57
    glycerin 77.87
    diglyme 162.48
    acrylic acid 68.05
    isopropyl myristate 32.51
    n-butyric acid 110.58
    acetyl acetate 66.59
    di(2-ethylhexyl) phthalate 40.32
    ethyl propionate 63.81
    nitromethane 198.01
    1,2-diethoxyethane 62.3
    benzonitrile 54.0
    trioctyl phosphate 33.33
    1-bromopropane 32.84
    gamma-valerolactone 303.35
    n-decanol 31.2
    triethyl phosphate 36.21
    4-methyl-2-pentanol 42.45
    propionitrile 66.91
    vinylene carbonate 117.88
    1,1,2-trichlorotrifluoroethane 130.68
    DMS 67.87
    cumene 15.88
    2-octanol 31.09
    2-hexanone 60.26
    octyl acetate 43.91
    limonene 29.67
    1,2-dimethoxyethane 139.5
    ethyl orthosilicate 32.75
    tributyl phosphate 35.74
    diacetone alcohol 136.68
    N,N-dimethylaniline 49.49
    acrylonitrile 91.69
    aniline 42.99
    1,3-propanediol 101.78
    bromobenzene 28.09
    dibromomethane 49.5
    1,1,2,2-tetrachloroethane 106.65
    2-methyl-cyclohexyl acetate 59.88
    tetrabutyl urea 49.2
    diisobutyl methanol 30.88
    2-phenylethanol 67.71
    styrene 16.14
    dioctyl adipate 52.54
    dimethyl sulfate 117.05
    ethyl butyrate 60.03
    methyl lactate 77.63
    butyl lactate 50.12
    diethyl carbonate 42.78
    propanediol butyl ether 81.26
    triethyl orthoformate 41.12
    p-tert-butyltoluene 23.3
    methyl 4-tert-butylbenzoate 82.91
    morpholine 215.68
    tert-butylamine 51.48
    n-dodecanol 24.05
    dimethoxymethane 182.71
    ethylene carbonate 90.37
    cyrene 114.1
    2-ethoxyethyl acetate 75.63
    2-ethylhexyl acetate 55.3
    1,2,4-trichlorobenzene 55.11
    4-methylpyridine 96.16
    dibutyl ether 28.13
    2,6-dimethyl-4-heptanol 30.88
    DEF 139.13
    dimethyl isosorbide 181.1
    tetrachloroethylene 51.8
    eugenol 76.45
    triacetin 72.04
    span 80 83.5
    1,4-butanediol 38.45
    1,1-dichloroethane 65.84
    2-methyl-1-pentanol 51.32
    methyl formate 129.52
    2-methyl-1-butanol 65.87
    n-decane 3.42
    butyronitrile 70.92
    3,7-dimethyl-1-octanol 41.07
    1-chlorooctane 17.41
    1-chlorotetradecane 9.03
    n-nonane 2.7
    undecane 2.97
    tert-butylcyclohexane 4.4
    cyclooctane 1.0
    cyclopentanol 88.33
    tetrahydropyran 105.7
    tert-amyl methyl ether 52.94
    2,5,8-trioxanonane 135.58
    1-hexene 9.79
    2-isopropoxyethanol 67.93
    2,2,2-trifluoroethanol 39.81
    methyl butyrate 77.99

    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