1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester

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  • Identifiers

    CAS number
    35044-59-8

    Molecular formula
    C12H18O2

    SMILES
    CCOC(=O)C1=C(C=CCC1(C)C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 82.26%
    Herbal 69.59%
    Woody 63.94%
    Fruity 63.41%
    Rose 59.99%
    Spicy 46.57%
    Sweet 44.26%
    Apple 42.03%
    Fresh 41.18%
    Mint 41.08%

     

    Flavor
    Fruity 59.63%
    Sweet 51.04%
    Tobacco 36.27%
    Herbal 35.92%
    Floral 34.12%
    Raspberry 32.16%
    Tropical 31.4%
    Berry 30.92%
    Minty 29.61%
    Woody 29.04%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.79 (neutral)

    Molecular weight
    194.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    236°C

    Flash point

    • 115.88 ˚C est.

  • Synonyms

    • Ethyl safranate
    • 35044-59-8
    • 1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
    • ethyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
    • FZ10F6BJB5
    • Ethyl beta-safranate
    • EINECS 252-335-9
    • UNII-FZ10F6BJB5
    • ETHYL .BETA.-SAFRANATE
    • DTXSID6067884
    • EC 252-335-9
    • Ethyl 2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxylate
    • 2,6,6-TRIMETHYL-1-(ETHOXYCARBONYL)CYCLOHEXA-1,3-DIENE
    • SCHEMBL754466
    • Ethyl 2,6,6-trimethylcyclohexa-1,3-ene-1-carboxylate
    • CHEMBL4473713
    • DTXCID8038934
    • AKOS006274165
    • NS00005335
    • 2,6,6-Trimethyl-1-ethoxycarbonyl-1,3-cyclohexadiene

  • Applications

    1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester (CAS 35044-59-8) is primarily used as an organic-synthesis intermediate with applications in fragrance and flavor chemistry, where it serves as a versatile starting point for aroma and taste compounds. It also functions as a reactive monomer or co-monomer in specialty polymers and coatings, supporting resin formation and potential crosslinking. In coatings and inks, it can act as a reactive building block for functional polymer systems; in adhesives, it is employed as a crosslinking or modifying agent. Additionally, in cosmetics/personal care formulations it may be used as a fragrance-related intermediate under appropriate formulation controls, and it is occasionally evaluated as a synthetic building block in early-stage pharmaceutical and agrochemical research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 696.63
    methanol 805.48
    isopropanol 700.46
    water 1.19
    ethyl acetate 478.19
    n-propanol 659.8
    acetone 569.6
    n-butanol 665.63
    acetonitrile 685.15
    DMF 972.24
    toluene 527.74
    isobutanol 535.05
    1,4-dioxane 1222.9
    methyl acetate 468.93
    THF 1586.03
    2-butanone 520.09
    n-pentanol 470.59
    sec-butanol 633.82
    n-hexane 172.03
    ethylene glycol 112.97
    NMP 822.87
    cyclohexane 346.77
    DMSO 405.54
    n-butyl acetate 378.38
    n-octanol 345.15
    chloroform 2247.45
    n-propyl acetate 299.85
    acetic acid 458.31
    dichloromethane 1558.28
    cyclohexanone 995.44
    propylene glycol 194.71
    isopropyl acetate 297.38
    DMAc 482.29
    2-ethoxyethanol 340.84
    isopentanol 461.19
    n-heptane 115.45
    ethyl formate 398.29
    1,2-dichloroethane 774.79
    n-hexanol 641.44
    2-methoxyethanol 588.19
    isobutyl acetate 201.56
    tetrachloromethane 343.88
    n-pentyl acetate 285.17
    transcutol 485.73
    n-heptanol 290.26
    ethylbenzene 277.79
    MIBK 313.91
    2-propoxyethanol 588.26
    tert-butanol 610.69
    MTBE 433.69
    2-butoxyethanol 288.47
    propionic acid 406.06
    o-xylene 282.63
    formic acid 144.96
    diethyl ether 570.27
    m-xylene 378.35
    p-xylene 334.96
    chlorobenzene 627.81
    dimethyl carbonate 209.56
    n-octane 57.95
    formamide 186.36
    cyclopentanone 1005.08
    2-pentanone 494.45
    anisole 372.89
    cyclopentyl methyl ether 738.78
    gamma-butyrolactone 999.18
    1-methoxy-2-propanol 518.15
    pyridine 904.3
    3-pentanone 347.67
    furfural 665.5
    n-dodecane 50.68
    diethylene glycol 340.88
    diisopropyl ether 180.59
    tert-amyl alcohol 510.49
    acetylacetone 397.41
    n-hexadecane 58.37
    acetophenone 302.18
    methyl propionate 400.97
    isopentyl acetate 332.96
    trichloroethylene 1460.81
    n-nonanol 282.95
    cyclohexanol 782.26
    benzyl alcohol 352.94
    2-ethylhexanol 324.02
    isooctanol 228.12
    dipropyl ether 286.06
    1,2-dichlorobenzene 495.02
    ethyl lactate 172.73
    propylene carbonate 605.32
    n-methylformamide 468.24
    2-pentanol 483.64
    n-pentane 176.43
    1-propoxy-2-propanol 414.55
    1-methoxy-2-propyl acetate 314.82
    2-(2-methoxypropoxy) propanol 237.59
    mesitylene 232.12
    ε-caprolactone 723.89
    p-cymene 182.97
    epichlorohydrin 971.47
    1,1,1-trichloroethane 885.12
    2-aminoethanol 277.8
    morpholine-4-carbaldehyde 651.33
    sulfolane 844.87
    2,2,4-trimethylpentane 67.18
    2-methyltetrahydrofuran 1069.21
    n-hexyl acetate 468.05
    isooctane 58.02
    2-(2-butoxyethoxy)ethanol 327.47
    sec-butyl acetate 203.04
    tert-butyl acetate 296.01
    decalin 118.65
    glycerin 196.72
    diglyme 458.95
    acrylic acid 324.74
    isopropyl myristate 183.24
    n-butyric acid 616.11
    acetyl acetate 294.22
    di(2-ethylhexyl) phthalate 165.13
    ethyl propionate 289.69
    nitromethane 552.65
    1,2-diethoxyethane 278.73
    benzonitrile 502.12
    trioctyl phosphate 139.04
    1-bromopropane 693.24
    gamma-valerolactone 938.28
    n-decanol 207.46
    triethyl phosphate 138.59
    4-methyl-2-pentanol 239.95
    propionitrile 617.59
    vinylene carbonate 571.98
    1,1,2-trichlorotrifluoroethane 500.64
    DMS 270.15
    cumene 187.44
    2-octanol 251.5
    2-hexanone 334.74
    octyl acetate 236.61
    limonene 249.12
    1,2-dimethoxyethane 569.11
    ethyl orthosilicate 135.49
    tributyl phosphate 147.59
    diacetone alcohol 344.7
    N,N-dimethylaniline 250.69
    acrylonitrile 629.63
    aniline 496.48
    1,3-propanediol 370.57
    bromobenzene 693.09
    dibromomethane 1190.43
    1,1,2,2-tetrachloroethane 1108.42
    2-methyl-cyclohexyl acetate 237.8
    tetrabutyl urea 195.05
    diisobutyl methanol 162.4
    2-phenylethanol 392.34
    styrene 321.05
    dioctyl adipate 217.78
    dimethyl sulfate 251.32
    ethyl butyrate 252.89
    methyl lactate 201.72
    butyl lactate 225.81
    diethyl carbonate 187.04
    propanediol butyl ether 302.02
    triethyl orthoformate 185.92
    p-tert-butyltoluene 187.01
    methyl 4-tert-butylbenzoate 288.8
    morpholine 1282.7
    tert-butylamine 440.98
    n-dodecanol 157.21
    dimethoxymethane 596.9
    ethylene carbonate 495.42
    cyrene 275.15
    2-ethoxyethyl acetate 274.02
    2-ethylhexyl acetate 275.86
    1,2,4-trichlorobenzene 522.66
    4-methylpyridine 891.05
    dibutyl ether 243.15
    2,6-dimethyl-4-heptanol 162.4
    DEF 450.83
    dimethyl isosorbide 414.14
    tetrachloroethylene 707.3
    eugenol 272.75
    triacetin 268.8
    span 80 273.56
    1,4-butanediol 184.53
    1,1-dichloroethane 993.3
    2-methyl-1-pentanol 362.29
    methyl formate 376.3
    2-methyl-1-butanol 494.55
    n-decane 81.28
    butyronitrile 707.41
    3,7-dimethyl-1-octanol 253.92
    1-chlorooctane 247.43
    1-chlorotetradecane 107.39
    n-nonane 83.31
    undecane 63.3
    tert-butylcyclohexane 96.44
    cyclooctane 113.67
    cyclopentanol 791.37
    tetrahydropyran 1405.62
    tert-amyl methyl ether 323.91
    2,5,8-trioxanonane 330.31
    1-hexene 393.07
    2-isopropoxyethanol 254.72
    2,2,2-trifluoroethanol 157.74
    methyl butyrate 372.65

    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