Ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    77851-07-1

    Molecular formula
    C13H22O2

    SMILES
    CCOC(=O)C1C(=C(CCC1(C)C)C)C

  • Odor profile

    Fragrance
    Fruity 88.52%
    Floral 80.9%
    Woody 67.78%
    Rose 60.14%
    Spicy 53.25%
    Herbal 53.21%
    Berry 50.56%
    Sweet 44.55%
    Tobacco 41.27%
    Apple 41.27%

     

    Flavor
    Fruity 51.04%
    Sweet 50.71%
    Herbal 45.33%
    Woody 44.41%
    Tropical 34.91%
    Fruit 31.91%
    Raspberry 31.73%
    Lavender 31.54%
    Citrus 31.33%
    Camphor 30.94%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.35 (weak base)

    Molecular weight
    210.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    236°C

    Flash point

    • 109.62 ˚C est.

  • Synonyms

    • Ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate
    • 77851-07-1
    • JO2SD01W0B
    • EINECS 278-776-7
    • 2-Cyclohexene-1-carboxylic acid, 2,3,6,6-tetramethyl-, ethyl ester
    • DTXSID7052525
    • Ethyl 2,3,6,6-tetramethyl-2-cyclohexene-carboxylate (and isomers)
    • UNII-JO2SD01W0B
    • SCHEMBL113909
    • DTXCID1031098
    • GUAPMIRFNRZYFI-UHFFFAOYSA-N
    • NS00012463
    • Q27281595
    • 278-776-7

  • Applications

    Ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate is a fragrance-related chemical that may be used as a fragrance ingredient or odorant and as an intermediate in the synthesis of scent compounds. In cosmetics and personal care, it may be employed as a fragrance additive in formulations. In household products, it can serve as a fragrance component or processing aid for cleaners and air fresheners. In industrial manufacturing, it can function as a synthetic intermediate in fragrance chemistry and related specialty chemicals. In polymers/plastics, it may act as a processing aid or specialty additive in niche polymer formulations. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 613.11
    methanol 594.0
    isopropanol 816.73
    water 1.36
    ethyl acetate 417.61
    n-propanol 698.28
    acetone 533.03
    n-butanol 679.42
    acetonitrile 551.21
    DMF 765.91
    toluene 602.49
    isobutanol 638.83
    1,4-dioxane 1345.64
    methyl acetate 463.04
    THF 1701.69
    2-butanone 593.72
    n-pentanol 439.54
    sec-butanol 764.89
    n-hexane 128.25
    ethylene glycol 91.8
    NMP 673.36
    cyclohexane 317.1
    DMSO 314.91
    n-butyl acetate 422.25
    n-octanol 359.4
    chloroform 2313.72
    n-propyl acetate 269.3
    acetic acid 357.45
    dichloromethane 1343.53
    cyclohexanone 1064.07
    propylene glycol 192.62
    isopropyl acetate 301.25
    DMAc 496.5
    2-ethoxyethanol 313.54
    isopentanol 544.91
    n-heptane 81.93
    ethyl formate 356.32
    1,2-dichloroethane 802.33
    n-hexanol 737.31
    2-methoxyethanol 576.6
    isobutyl acetate 217.29
    tetrachloromethane 352.22
    n-pentyl acetate 305.39
    transcutol 550.91
    n-heptanol 321.06
    ethylbenzene 323.24
    MIBK 317.09
    2-propoxyethanol 616.51
    tert-butanol 838.01
    MTBE 563.67
    2-butoxyethanol 334.64
    propionic acid 379.39
    o-xylene 371.36
    formic acid 107.0
    diethyl ether 512.0
    m-xylene 414.87
    p-xylene 438.89
    chlorobenzene 661.49
    dimethyl carbonate 153.26
    n-octane 47.37
    formamide 137.09
    cyclopentanone 1009.89
    2-pentanone 463.26
    anisole 414.62
    cyclopentyl methyl ether 658.23
    gamma-butyrolactone 913.94
    1-methoxy-2-propanol 530.99
    pyridine 972.94
    3-pentanone 345.97
    furfural 681.27
    n-dodecane 42.07
    diethylene glycol 339.56
    diisopropyl ether 178.55
    tert-amyl alcohol 628.88
    acetylacetone 387.21
    n-hexadecane 49.72
    acetophenone 329.58
    methyl propionate 330.79
    isopentyl acetate 414.48
    trichloroethylene 1432.01
    n-nonanol 290.56
    cyclohexanol 856.52
    benzyl alcohol 381.54
    2-ethylhexanol 367.26
    isooctanol 262.59
    dipropyl ether 258.08
    1,2-dichlorobenzene 512.41
    ethyl lactate 161.27
    propylene carbonate 569.34
    n-methylformamide 353.31
    2-pentanol 512.45
    n-pentane 132.78
    1-propoxy-2-propanol 454.46
    1-methoxy-2-propyl acetate 347.1
    2-(2-methoxypropoxy) propanol 278.42
    mesitylene 262.64
    ε-caprolactone 802.44
    p-cymene 211.67
    epichlorohydrin 993.48
    1,1,1-trichloroethane 954.3
    2-aminoethanol 257.08
    morpholine-4-carbaldehyde 647.44
    sulfolane 697.7
    2,2,4-trimethylpentane 67.02
    2-methyltetrahydrofuran 1125.02
    n-hexyl acetate 479.58
    isooctane 53.23
    2-(2-butoxyethoxy)ethanol 362.03
    sec-butyl acetate 213.7
    tert-butyl acetate 320.11
    decalin 114.56
    glycerin 193.55
    diglyme 508.6
    acrylic acid 291.59
    isopropyl myristate 191.42
    n-butyric acid 565.5
    acetyl acetate 265.44
    di(2-ethylhexyl) phthalate 179.04
    ethyl propionate 245.05
    nitromethane 449.73
    1,2-diethoxyethane 309.5
    benzonitrile 550.04
    trioctyl phosphate 143.92
    1-bromopropane 679.55
    gamma-valerolactone 1038.24
    n-decanol 216.29
    triethyl phosphate 146.15
    4-methyl-2-pentanol 281.09
    propionitrile 615.01
    vinylene carbonate 534.61
    1,1,2-trichlorotrifluoroethane 504.63
    DMS 280.78
    cumene 220.7
    2-octanol 279.25
    2-hexanone 337.82
    octyl acetate 241.23
    limonene 279.0
    1,2-dimethoxyethane 588.47
    ethyl orthosilicate 144.78
    tributyl phosphate 154.1
    diacetone alcohol 359.83
    N,N-dimethylaniline 270.01
    acrylonitrile 567.21
    aniline 544.74
    1,3-propanediol 392.4
    bromobenzene 697.86
    dibromomethane 1085.06
    1,1,2,2-tetrachloroethane 1281.33
    2-methyl-cyclohexyl acetate 273.17
    tetrabutyl urea 197.17
    diisobutyl methanol 185.07
    2-phenylethanol 476.72
    styrene 347.17
    dioctyl adipate 219.09
    dimethyl sulfate 208.25
    ethyl butyrate 253.83
    methyl lactate 186.83
    butyl lactate 228.59
    diethyl carbonate 187.42
    propanediol butyl ether 329.56
    triethyl orthoformate 202.53
    p-tert-butyltoluene 212.34
    methyl 4-tert-butylbenzoate 323.51
    morpholine 1393.58
    tert-butylamine 549.36
    n-dodecanol 162.59
    dimethoxymethane 451.44
    ethylene carbonate 477.72
    cyrene 286.21
    2-ethoxyethyl acetate 298.91
    2-ethylhexyl acetate 336.41
    1,2,4-trichlorobenzene 569.61
    4-methylpyridine 977.2
    dibutyl ether 256.37
    2,6-dimethyl-4-heptanol 185.07
    DEF 386.39
    dimethyl isosorbide 471.68
    tetrachloroethylene 784.32
    eugenol 301.24
    triacetin 279.74
    span 80 302.43
    1,4-butanediol 179.75
    1,1-dichloroethane 1030.57
    2-methyl-1-pentanol 383.7
    methyl formate 302.03
    2-methyl-1-butanol 560.82
    n-decane 71.16
    butyronitrile 714.25
    3,7-dimethyl-1-octanol 282.03
    1-chlorooctane 246.95
    1-chlorotetradecane 101.45
    n-nonane 71.0
    undecane 53.75
    tert-butylcyclohexane 96.25
    cyclooctane 92.94
    cyclopentanol 856.91
    tetrahydropyran 1513.65
    tert-amyl methyl ether 385.17
    2,5,8-trioxanonane 351.95
    1-hexene 349.41
    2-isopropoxyethanol 260.01
    2,2,2-trifluoroethanol 140.31
    methyl butyrate 334.5

    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