2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde

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  • Identifiers

    CAS number
    162376-82-1

    Molecular formula
    C10H14O

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

    Safety labels

  • Odor profile

    Fragrance
    Herbal 77.59%
    Woody 64.95%
    Mint 58.16%
    Spicy 55.95%
    Floral 55.48%
    Green 49.98%
    Sweet 47.59%
    Fresh 46.5%
    Tobacco 44.62%
    Citrus 43.3%

     

    Flavor
    Sweet 75.06%
    Herbal 59.14%
    Tobacco 54.84%
    Spicy 47.32%
    Minty 44.54%
    Mint 43.1%
    Woody 42.0%
    Phenolic 40.71%
    Fruity 37.61%
    Fresh 37.1%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    7.87 (neutral)

    Molecular weight
    150.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    204°C

    Flash point

    • 98.45 ˚C est.

  • Synonyms

    • 2,6,6-trimethylcyclohexa-1,4-diene-1-carbaldehyde
    • 2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde
    • 162376-82-1
    • RefChem:83045
    • 1,4-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl- (9CI)
    • 1,4-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl-
    • safranal isomer
    • SCHEMBL9065605
    • CHEBI:195899
    • DTXSID501222872
    • DB-279114
    • 2,6,6-Trimethylcyclohexa-1,4-dienecarbaldehyde
    • 162376-82-1

  • Applications

    2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde (CAS 162376-82-1) is a bulky, conjugated cyclohexadiene aldehyde often evaluated as a chemical intermediate and odorant in fragrance chemistry; in perfumery it may be used as a building block for scent molecules contributing woody or green notes; in cosmetics and personal care it may serve as a fragrance component in formulations; in household products it can function as a scent ingredient in cleaners and air fresheners; in industrial manufacturing it serves as an intermediate for the synthesis of specialty fragrance-related derivatives and materials; in polymers/plastics it can be used as a functionalized precursor for aroma-imparting polymers or UV-curable systems after suitable modification.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 328.72
    methanol 405.06
    isopropanol 205.51
    water 1.27
    ethyl acetate 496.52
    n-propanol 293.51
    acetone 447.56
    n-butanol 247.77
    acetonitrile 636.28
    DMF 476.92
    toluene 411.97
    isobutanol 178.71
    1,4-dioxane 1094.41
    methyl acetate 458.02
    THF 1362.4
    2-butanone 426.5
    n-pentanol 152.71
    sec-butanol 192.77
    n-hexane 90.42
    ethylene glycol 42.85
    NMP 620.68
    cyclohexane 163.61
    DMSO 299.4
    n-butyl acetate 317.98
    n-octanol 101.65
    chloroform 1044.64
    n-propyl acetate 217.3
    acetic acid 291.87
    dichloromethane 907.38
    cyclohexanone 733.53
    propylene glycol 46.57
    isopropyl acetate 249.94
    DMAc 233.63
    2-ethoxyethanol 193.85
    isopentanol 184.94
    n-heptane 63.37
    ethyl formate 257.41
    1,2-dichloroethane 611.15
    n-hexanol 300.17
    2-methoxyethanol 359.66
    isobutyl acetate 131.3
    tetrachloromethane 216.89
    n-pentyl acetate 159.99
    transcutol 688.54
    n-heptanol 113.23
    ethylbenzene 159.28
    MIBK 208.53
    2-propoxyethanol 385.56
    tert-butanol 237.49
    MTBE 280.63
    2-butoxyethanol 170.72
    propionic acid 255.23
    o-xylene 174.3
    formic acid 125.55
    diethyl ether 575.87
    m-xylene 246.95
    p-xylene 175.79
    chlorobenzene 417.61
    dimethyl carbonate 144.52
    n-octane 21.69
    formamide 183.8
    cyclopentanone 846.83
    2-pentanone 378.41
    anisole 253.19
    cyclopentyl methyl ether 657.31
    gamma-butyrolactone 984.22
    1-methoxy-2-propanol 263.96
    pyridine 664.78
    3-pentanone 309.09
    furfural 559.41
    n-dodecane 14.14
    diethylene glycol 220.54
    diisopropyl ether 149.87
    tert-amyl alcohol 175.66
    acetylacetone 319.09
    n-hexadecane 16.72
    acetophenone 185.16
    methyl propionate 355.28
    isopentyl acetate 254.0
    trichloroethylene 991.96
    n-nonanol 91.27
    cyclohexanol 315.18
    benzyl alcohol 157.4
    2-ethylhexanol 156.94
    isooctanol 87.97
    dipropyl ether 231.87
    1,2-dichlorobenzene 310.57
    ethyl lactate 87.18
    propylene carbonate 406.2
    n-methylformamide 339.04
    2-pentanol 176.91
    n-pentane 88.42
    1-propoxy-2-propanol 255.29
    1-methoxy-2-propyl acetate 294.15
    2-(2-methoxypropoxy) propanol 161.23
    mesitylene 145.06
    ε-caprolactone 555.6
    p-cymene 91.43
    epichlorohydrin 911.68
    1,1,1-trichloroethane 613.18
    2-aminoethanol 105.18
    morpholine-4-carbaldehyde 529.91
    sulfolane 675.82
    2,2,4-trimethylpentane 29.75
    2-methyltetrahydrofuran 952.25
    n-hexyl acetate 230.07
    isooctane 31.44
    2-(2-butoxyethoxy)ethanol 217.01
    sec-butyl acetate 154.58
    tert-butyl acetate 247.36
    decalin 57.5
    glycerin 75.0
    diglyme 399.95
    acrylic acid 215.39
    isopropyl myristate 90.0
    n-butyric acid 324.43
    acetyl acetate 251.98
    di(2-ethylhexyl) phthalate 78.56
    ethyl propionate 214.55
    nitromethane 549.59
    1,2-diethoxyethane 295.52
    benzonitrile 284.51
    trioctyl phosphate 60.27
    1-bromopropane 447.3
    gamma-valerolactone 823.11
    n-decanol 67.57
    triethyl phosphate 93.66
    4-methyl-2-pentanol 105.07
    propionitrile 446.84
    vinylene carbonate 375.05
    1,1,2-trichlorotrifluoroethane 303.84
    DMS 209.61
    cumene 95.81
    2-octanol 72.64
    2-hexanone 224.5
    octyl acetate 109.46
    limonene 137.39
    1,2-dimethoxyethane 377.57
    ethyl orthosilicate 95.26
    tributyl phosphate 77.93
    diacetone alcohol 223.56
    N,N-dimethylaniline 142.59
    acrylonitrile 469.93
    aniline 312.95
    1,3-propanediol 158.48
    bromobenzene 438.33
    dibromomethane 664.95
    1,1,2,2-tetrachloroethane 623.03
    2-methyl-cyclohexyl acetate 159.66
    tetrabutyl urea 93.19
    diisobutyl methanol 90.6
    2-phenylethanol 210.03
    styrene 188.12
    dioctyl adipate 113.36
    dimethyl sulfate 186.69
    ethyl butyrate 207.94
    methyl lactate 115.8
    butyl lactate 101.45
    diethyl carbonate 141.59
    propanediol butyl ether 115.19
    triethyl orthoformate 141.13
    p-tert-butyltoluene 92.35
    methyl 4-tert-butylbenzoate 168.23
    morpholine 1069.54
    tert-butylamine 181.41
    n-dodecanol 52.49
    dimethoxymethane 418.8
    ethylene carbonate 320.81
    cyrene 147.27
    2-ethoxyethyl acetate 220.57
    2-ethylhexyl acetate 212.61
    1,2,4-trichlorobenzene 335.54
    4-methylpyridine 580.16
    dibutyl ether 147.04
    2,6-dimethyl-4-heptanol 90.6
    DEF 342.65
    dimethyl isosorbide 315.98
    tetrachloroethylene 439.9
    eugenol 150.09
    triacetin 165.54
    span 80 138.43
    1,4-butanediol 53.21
    1,1-dichloroethane 645.61
    2-methyl-1-pentanol 122.3
    methyl formate 270.2
    2-methyl-1-butanol 179.74
    n-decane 25.11
    butyronitrile 417.37
    3,7-dimethyl-1-octanol 96.97
    1-chlorooctane 96.4
    1-chlorotetradecane 38.34
    n-nonane 25.47
    undecane 18.46
    tert-butylcyclohexane 47.72
    cyclooctane 55.54
    cyclopentanol 319.89
    tetrahydropyran 1133.71
    tert-amyl methyl ether 207.94
    2,5,8-trioxanonane 251.56
    1-hexene 205.86
    2-isopropoxyethanol 138.18
    2,2,2-trifluoroethanol 116.06
    methyl butyrate 248.06

    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