4-Hydroxy-2,6,6-trimethyl-3-oxo-1,4-cyclohexadiene-1-carboxaldehyde

Overview IFRA Botanical Request a quote

  • Identifiers

    Molecular formula
    C10H12O3

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

  • Odor profile

    Sweet 74.54%
    Caramellic 65.9%
    Burnt 45.13%
    Tobacco 36.99%
    Mint 34.34%
    Woody 33.57%
    Spicy 30.28%
    Tea 28.9%
    Nutty 28.86%
    Roasted 28.64%

    Scent© AI

  • Properties

    XLogP3-AA
    1.4

    Molecular weight
    180.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    289°C

    Melting point expt.

    • 107 - 108 °C

    Flash point est.
    137.87 ˚C

  • Synonyms

    • 4-Hydroxy-2,6,6-trimethyl-3-oxo-1,4-cyclohexadiene-1-carboxaldehyde
    • 35692-95-6
    • 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carbaldehyde
    • 2,4,4-Trimethyl-3-formyl-6-hydroxy-2,5-cyclohexadien-1-one
    • CHEBI:169848
    • COUDKMJLVVETJL-UHFFFAOYSA-N
    • DTXSID701163088
    • 4-Hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dienecarbaldehyde
    • 1,4-Cyclohexadiene-1-carboxaldehyde, 4-hydroxy-2,6,6-trimethyl-3-oxo-
    • 4-Hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carboxaldehyde

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 120.54
    methanol 177.45
    isopropanol 65.19
    water 1.32
    ethyl acetate 150.15
    n-propanol 87.11
    acetone 183.05
    n-butanol 66.43
    acetonitrile 141.44
    DMF 341.81
    toluene 61.4
    isobutanol 43.28
    1,4-dioxane 294.45
    methyl acetate 143.76
    THF 711.64
    2-butanone 138.91
    n-pentanol 43.29
    sec-butanol 46.73
    n-hexane 3.82
    ethylene glycol 39.38
    NMP 344.76
    cyclohexane 3.79
    DMSO 304.65
    n-butyl acetate 70.75
    n-octanol 26.29
    chloroform 152.47
    n-propyl acetate 65.02
    acetic acid 124.93
    dichloromethane 205.57
    cyclohexanone 194.11
    propylene glycol 27.85
    isopropyl acetate 74.33
    DMAc 129.68
    2-ethoxyethanol 99.91
    isopentanol 47.69
    n-heptane 4.4
    ethyl formate 104.94
    1,2-dichloroethane 176.69
    n-hexanol 70.05
    2-methoxyethanol 256.29
    isobutyl acetate 35.62
    tetrachloromethane 26.29
    n-pentyl acetate 46.03
    transcutol 168.34
    n-heptanol 32.99
    ethylbenzene 23.51
    MIBK 72.28
    2-propoxyethanol 150.82
    tert-butanol 74.14
    MTBE 54.82
    2-butoxyethanol 68.13
    propionic acid 78.7
    o-xylene 29.34
    formic acid 116.43
    diethyl ether 111.92
    m-xylene 45.78
    p-xylene 27.65
    chlorobenzene 75.14
    dimethyl carbonate 82.88
    n-octane 2.28
    formamide 175.98
    cyclopentanone 398.04
    2-pentanone 139.98
    anisole 66.67
    cyclopentyl methyl ether 187.09
    gamma-butyrolactone 499.78
    1-methoxy-2-propanol 170.22
    pyridine 170.01
    3-pentanone 90.74
    furfural 272.71
    n-dodecane 1.8
    diethylene glycol 130.02
    diisopropyl ether 24.8
    tert-amyl alcohol 48.54
    acetylacetone 149.19
    n-hexadecane 2.16
    acetophenone 60.82
    methyl propionate 145.89
    isopentyl acetate 56.67
    trichloroethylene 280.84
    n-nonanol 25.77
    cyclohexanol 55.46
    benzyl alcohol 52.02
    2-ethylhexanol 32.69
    isooctanol 24.99
    dipropyl ether 40.69
    1,2-dichlorobenzene 63.28
    ethyl lactate 36.94
    propylene carbonate 158.28
    n-methylformamide 226.2
    2-pentanol 41.17
    n-pentane 4.41
    1-propoxy-2-propanol 84.66
    1-methoxy-2-propyl acetate 96.02
    2-(2-methoxypropoxy) propanol 56.74
    mesitylene 23.84
    ε-caprolactone 166.37
    p-cymene 17.92
    epichlorohydrin 480.35
    1,1,1-trichloroethane 106.0
    2-aminoethanol 60.19
    morpholine-4-carbaldehyde 263.02
    sulfolane 443.09
    2,2,4-trimethylpentane 2.58
    2-methyltetrahydrofuran 274.21
    n-hexyl acetate 64.17
    isooctane 2.96
    2-(2-butoxyethoxy)ethanol 77.76
    sec-butyl acetate 40.32
    tert-butyl acetate 84.23
    decalin 3.96
    glycerin 63.27
    diglyme 142.87
    acrylic acid 83.14
    isopropyl myristate 24.06
    n-butyric acid 103.6
    acetyl acetate 76.74
    di(2-ethylhexyl) phthalate 26.5
    ethyl propionate 66.36
    nitromethane 313.04
    1,2-diethoxyethane 62.66
    benzonitrile 70.39
    trioctyl phosphate 22.24
    1-bromopropane 69.12
    gamma-valerolactone 391.59
    n-decanol 19.03
    triethyl phosphate 29.34
    4-methyl-2-pentanol 26.86
    propionitrile 93.43
    vinylene carbonate 144.82
    1,1,2-trichlorotrifluoroethane 144.01
    DMS 67.63
    cumene 16.32
    2-octanol 21.35
    2-hexanone 65.29
    octyl acetate 31.86
    limonene 23.64
    1,2-dimethoxyethane 162.03
    ethyl orthosilicate 26.94
    tributyl phosphate 22.93
    diacetone alcohol 102.87
    N,N-dimethylaniline 40.66
    acrylonitrile 131.35
    aniline 74.18
    1,3-propanediol 98.25
    bromobenzene 68.67
    dibromomethane 119.3
    1,1,2,2-tetrachloroethane 151.08
    2-methyl-cyclohexyl acetate 45.84
    tetrabutyl urea 32.04
    diisobutyl methanol 20.64
    2-phenylethanol 63.37
    styrene 25.75
    dioctyl adipate 34.27
    dimethyl sulfate 132.82
    ethyl butyrate 48.62
    methyl lactate 67.08
    butyl lactate 36.3
    diethyl carbonate 35.24
    propanediol butyl ether 50.36
    triethyl orthoformate 35.49
    p-tert-butyltoluene 18.83
    methyl 4-tert-butylbenzoate 64.18
    morpholine 311.83
    tert-butylamine 34.31
    n-dodecanol 13.6
    dimethoxymethane 272.0
    ethylene carbonate 115.86
    cyrene 77.98
    2-ethoxyethyl acetate 73.38
    2-ethylhexyl acetate 43.97
    1,2,4-trichlorobenzene 73.12
    4-methylpyridine 153.38
    dibutyl ether 24.61
    2,6-dimethyl-4-heptanol 20.64
    DEF 119.74
    dimethyl isosorbide 134.91
    tetrachloroethylene 104.18
    eugenol 58.63
    triacetin 53.91
    span 80 45.31
    1,4-butanediol 29.52
    1,1-dichloroethane 122.93
    2-methyl-1-pentanol 33.29
    methyl formate 213.33
    2-methyl-1-butanol 40.47
    n-decane 3.3
    butyronitrile 85.44
    3,7-dimethyl-1-octanol 24.01
    1-chlorooctane 17.92
    1-chlorotetradecane 6.85
    n-nonane 2.9
    undecane 2.4
    tert-butylcyclohexane 4.11
    cyclooctane 1.98
    cyclopentanol 98.92
    tetrahydropyran 201.03
    tert-amyl methyl ether 45.63
    2,5,8-trioxanonane 91.59
    1-hexene 17.45
    2-isopropoxyethanol 59.89
    2,2,2-trifluoroethanol 67.12
    methyl butyrate 77.77

    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
Saffron 1 8022-19-3 Crocus sativus L., fam. Iridaceae 6.0%