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

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  • Identifiers

    CAS number
    94333-50-3

    Molecular formula
    C14H24O2

    SMILES
    CCC1=C(C(CCC1C)(C)C)C(=O)OCC

  • Odor profile

    Fragrance
    Fruity 83.08%
    Floral 77.8%
    Woody 59.67%
    Rose 50.82%
    Herbal 48.6%
    Berry 44.66%
    Spicy 40.98%
    Raspberry 36.54%
    Apple 36.03%
    Sweet 35.04%

     

    Flavor
    Woody 47.42%
    Fruity 46.8%
    Herbal 42.65%
    Sweet 37.47%
    Tropical 30.85%
    Camphor 30.12%
    Raspberry 29.11%
    Fruit 28.93%
    Balsam 27.32%
    Bitter 26.81%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    8.25 (weak base)

    Molecular weight
    224.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    259°C

    Flash point

    • 119.55 ˚C est.

  • Synonyms

    • 94333-50-3
    • 1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
    • ethyl 2-ethyl-3,6,6-trimethylcyclohexene-1-carboxylate
    • EINECS 305-029-5
    • Ethyl 2-ethyl-3,6,6-trimethylcyclohexenecarboxylate
    • DTXSID20869232
    • SCHEMBL20471421
    • DTXCID50817246
    • KTRBAYCZFGTSLJ-UHFFFAOYSA-N
    • NS00012403
    • 305-029-5

  • Applications

    Applications for the ethyl ester of 1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl- are typically centered on its role as an intermediate and building block in organic synthesis and specialty polymers: it serves as a precursor for cyclohexene-based monomers and polymers; used as a component or processing solvent/additive in coatings, inks, and adhesives; employed as a fragrance ingredient or odorant/fixative in perfumery and flavor/fragrance applications; may function as a solvent or processing aid in paints, coatings, and cleaners; may act as a plasticizer for certain polymer systems; and may be considered for cosmetic/personal care formulations as an ester or fragrance constituent, subject to regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1094.45
    methanol 937.27
    isopropanol 1421.4
    water 0.55
    ethyl acetate 744.04
    n-propanol 1237.2
    acetone 1136.1
    n-butanol 1266.52
    acetonitrile 885.62
    DMF 1600.74
    toluene 1161.71
    isobutanol 1127.09
    1,4-dioxane 2155.63
    methyl acetate 794.9
    THF 2953.3
    2-butanone 1191.37
    n-pentanol 830.79
    sec-butanol 1275.88
    n-hexane 192.43
    ethylene glycol 133.84
    NMP 1251.48
    cyclohexane 515.28
    DMSO 624.01
    n-butyl acetate 748.69
    n-octanol 517.63
    chloroform 3974.53
    n-propyl acetate 476.31
    acetic acid 526.18
    dichloromethane 2719.52
    cyclohexanone 2296.81
    propylene glycol 262.44
    isopropyl acetate 545.13
    DMAc 854.6
    2-ethoxyethanol 539.94
    isopentanol 1009.62
    n-heptane 109.8
    ethyl formate 639.65
    1,2-dichloroethane 1829.41
    n-hexanol 1109.32
    2-methoxyethanol 936.65
    isobutyl acetate 360.78
    tetrachloromethane 601.89
    n-pentyl acetate 579.94
    transcutol 680.56
    n-heptanol 493.81
    ethylbenzene 536.07
    MIBK 597.95
    2-propoxyethanol 967.5
    tert-butanol 1247.74
    MTBE 1005.21
    2-butoxyethanol 500.52
    propionic acid 589.18
    o-xylene 596.41
    formic acid 120.01
    diethyl ether 1074.91
    m-xylene 693.99
    p-xylene 648.6
    chlorobenzene 1344.69
    dimethyl carbonate 271.51
    n-octane 73.96
    formamide 182.73
    cyclopentanone 2036.03
    2-pentanone 960.38
    anisole 653.88
    cyclopentyl methyl ether 1257.61
    gamma-butyrolactone 1714.42
    1-methoxy-2-propanol 880.12
    pyridine 2010.47
    3-pentanone 677.43
    furfural 1167.5
    n-dodecane 62.73
    diethylene glycol 464.51
    diisopropyl ether 332.47
    tert-amyl alcohol 984.76
    acetylacetone 723.95
    n-hexadecane 75.44
    acetophenone 535.41
    methyl propionate 623.46
    isopentyl acetate 710.34
    trichloroethylene 3072.7
    n-nonanol 431.06
    cyclohexanol 1495.21
    benzyl alcohol 627.72
    2-ethylhexanol 532.61
    isooctanol 395.43
    dipropyl ether 422.2
    1,2-dichlorobenzene 918.5
    ethyl lactate 226.62
    propylene carbonate 958.33
    n-methylformamide 688.53
    2-pentanol 900.93
    n-pentane 228.85
    1-propoxy-2-propanol 665.25
    1-methoxy-2-propyl acetate 542.53
    2-(2-methoxypropoxy) propanol 359.9
    mesitylene 437.9
    ε-caprolactone 1483.83
    p-cymene 323.94
    epichlorohydrin 2008.26
    1,1,1-trichloroethane 1733.24
    2-aminoethanol 363.75
    morpholine-4-carbaldehyde 1075.81
    sulfolane 1304.61
    2,2,4-trimethylpentane 97.65
    2-methyltetrahydrofuran 1973.92
    n-hexyl acetate 836.65
    isooctane 83.53
    2-(2-butoxyethoxy)ethanol 466.44
    sec-butyl acetate 340.72
    tert-butyl acetate 543.44
    decalin 169.5
    glycerin 243.4
    diglyme 718.05
    acrylic acid 445.56
    isopropyl myristate 301.4
    n-butyric acid 995.6
    acetyl acetate 420.08
    di(2-ethylhexyl) phthalate 281.39
    ethyl propionate 413.01
    nitromethane 716.25
    1,2-diethoxyethane 496.19
    benzonitrile 975.54
    trioctyl phosphate 224.0
    1-bromopropane 1461.23
    gamma-valerolactone 1977.82
    n-decanol 306.34
    triethyl phosphate 205.06
    4-methyl-2-pentanol 470.47
    propionitrile 1127.32
    vinylene carbonate 894.23
    1,1,2-trichlorotrifluoroethane 822.8
    DMS 440.47
    cumene 326.92
    2-octanol 437.52
    2-hexanone 605.92
    octyl acetate 394.6
    limonene 438.16
    1,2-dimethoxyethane 1023.07
    ethyl orthosilicate 204.04
    tributyl phosphate 225.23
    diacetone alcohol 571.4
    N,N-dimethylaniline 404.6
    acrylonitrile 1084.91
    aniline 946.51
    1,3-propanediol 619.52
    bromobenzene 1491.2
    dibromomethane 2106.08
    1,1,2,2-tetrachloroethane 2358.89
    2-methyl-cyclohexyl acetate 405.01
    tetrabutyl urea 307.49
    diisobutyl methanol 268.43
    2-phenylethanol 720.17
    styrene 608.52
    dioctyl adipate 337.86
    dimethyl sulfate 350.27
    ethyl butyrate 397.99
    methyl lactate 272.56
    butyl lactate 375.59
    diethyl carbonate 270.2
    propanediol butyl ether 459.81
    triethyl orthoformate 292.42
    p-tert-butyltoluene 315.88
    methyl 4-tert-butylbenzoate 518.28
    morpholine 2397.44
    tert-butylamine 807.84
    n-dodecanol 223.46
    dimethoxymethane 932.76
    ethylene carbonate 817.89
    cyrene 390.8
    2-ethoxyethyl acetate 512.31
    2-ethylhexyl acetate 565.4
    1,2,4-trichlorobenzene 995.4
    4-methylpyridine 1903.85
    dibutyl ether 398.65
    2,6-dimethyl-4-heptanol 268.43
    DEF 786.53
    dimethyl isosorbide 645.29
    tetrachloroethylene 1478.42
    eugenol 477.1
    triacetin 419.66
    span 80 409.47
    1,4-butanediol 301.08
    1,1-dichloroethane 2142.38
    2-methyl-1-pentanol 673.74
    methyl formate 545.19
    2-methyl-1-butanol 1009.2
    n-decane 107.8
    butyronitrile 1375.51
    3,7-dimethyl-1-octanol 402.39
    1-chlorooctane 391.7
    1-chlorotetradecane 157.75
    n-nonane 111.19
    undecane 79.89
    tert-butylcyclohexane 136.45
    cyclooctane 147.84
    cyclopentanol 1393.36
    tetrahydropyran 2836.69
    tert-amyl methyl ether 639.5
    2,5,8-trioxanonane 489.58
    1-hexene 600.02
    2-isopropoxyethanol 423.02
    2,2,2-trifluoroethanol 171.88
    methyl butyrate 607.72

    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