2-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester

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  • Identifiers

    CAS number
    28043-10-9

    Molecular formula
    C11H18O2

    SMILES
    CC1=CCCC(C1C(=O)OC)(C)C

  • Odor profile

    Fragrance
    Fruity 88.82%
    Floral 73.39%
    Herbal 65.21%
    Woody 57.78%
    Rose 56.33%
    Spicy 54.94%
    Apple 39.75%
    Sweet 39.6%
    Tobacco 38.83%
    Berry 37.96%

     

    Flavor
    Fruity 56.99%
    Sweet 50.48%
    Woody 47.63%
    Herbal 45.1%
    Tropical 35.98%
    Camphor 33.28%
    Citrus 32.17%
    Tobacco 31.67%
    Pine 30.59%
    Fruit 29.84%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    7.89 (neutral)

    Molecular weight
    182.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    212°C

    Flash point

    • 99.47 ˚C est.

  • Synonyms

    • 28043-10-9
    • Methyl 2,6,6-trimethylcyclohex-2-ene-1-carboxylate
    • 2-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
    • EINECS 248-792-9
    • DTXSID4051956
    • 2,6,6-Trimethyl-2-cyclohexene-1-carboxylic acid, methyl ester
    • EC 248-792-9
    • methyl cyclogeranate
    • 2,6,6-Trimethyl-2-cyclohexene-1-carboxylic acid methyl ester
    • SCHEMBL1774631
    • DTXCID7030519
    • NVAGRWXDIIKUBU-UHFFFAOYSA-N
    • NS00005301
    • 248-792-9

  • Applications

    Chemical name: 2-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester; CAS number: 28043-10-9. It is used as a chemical intermediate and aroma-chemical in several industries. In perfumery and cosmetics, it can function as an odor-active intermediate or a potential fixative in fragrance formulations. In household and personal care products, it may contribute to fragrance profiles as an ester with terpene-like character. In polymers and coatings, it can serve as a reactive intermediate or monomer/co-monomer for specialty polymers or coatings formulations. In industrial manufacturing, it can be used as a building block for synthesis of aroma-related specialty chemicals and fragrance precursors; its use is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 664.97
    methanol 739.93
    isopropanol 746.89
    water 3.74
    ethyl acetate 519.66
    n-propanol 685.04
    acetone 658.35
    n-butanol 586.46
    acetonitrile 813.01
    DMF 986.26
    toluene 509.14
    isobutanol 582.1
    1,4-dioxane 1430.68
    methyl acetate 546.85
    THF 1773.91
    2-butanone 592.04
    n-pentanol 370.42
    sec-butanol 662.49
    n-hexane 111.02
    ethylene glycol 192.75
    NMP 736.54
    cyclohexane 242.06
    DMSO 506.79
    n-butyl acetate 357.06
    n-octanol 337.02
    chloroform 2150.46
    n-propyl acetate 281.35
    acetic acid 498.45
    dichloromethane 1491.33
    cyclohexanone 986.95
    propylene glycol 296.11
    isopropyl acetate 337.72
    DMAc 491.59
    2-ethoxyethanol 363.87
    isopentanol 433.04
    n-heptane 95.5
    ethyl formate 432.89
    1,2-dichloroethane 840.15
    n-hexanol 616.69
    2-methoxyethanol 691.5
    isobutyl acetate 206.76
    tetrachloromethane 388.62
    n-pentyl acetate 273.18
    transcutol 544.21
    n-heptanol 294.24
    ethylbenzene 270.67
    MIBK 350.58
    2-propoxyethanol 649.61
    tert-butanol 772.49
    MTBE 521.1
    2-butoxyethanol 325.54
    propionic acid 491.41
    o-xylene 322.84
    formic acid 179.12
    diethyl ether 549.48
    m-xylene 409.2
    p-xylene 331.06
    chlorobenzene 585.6
    dimethyl carbonate 230.69
    n-octane 49.12
    formamide 205.7
    cyclopentanone 1114.04
    2-pentanone 528.97
    anisole 404.52
    cyclopentyl methyl ether 744.73
    gamma-butyrolactone 1137.57
    1-methoxy-2-propanol 652.07
    pyridine 845.16
    3-pentanone 393.49
    furfural 701.94
    n-dodecane 46.24
    diethylene glycol 463.46
    diisopropyl ether 192.63
    tert-amyl alcohol 613.52
    acetylacetone 467.29
    n-hexadecane 53.1
    acetophenone 302.34
    methyl propionate 448.51
    isopentyl acetate 326.87
    trichloroethylene 1405.66
    n-nonanol 271.12
    cyclohexanol 791.96
    benzyl alcohol 349.21
    2-ethylhexanol 319.7
    isooctanol 236.29
    dipropyl ether 279.38
    1,2-dichlorobenzene 488.58
    ethyl lactate 188.57
    propylene carbonate 655.76
    n-methylformamide 527.85
    2-pentanol 475.09
    n-pentane 137.64
    1-propoxy-2-propanol 456.19
    1-methoxy-2-propyl acetate 366.04
    2-(2-methoxypropoxy) propanol 264.86
    mesitylene 273.23
    ε-caprolactone 765.16
    p-cymene 197.58
    epichlorohydrin 1173.86
    1,1,1-trichloroethane 1009.77
    2-aminoethanol 359.69
    morpholine-4-carbaldehyde 735.51
    sulfolane 968.24
    2,2,4-trimethylpentane 71.42
    2-methyltetrahydrofuran 1104.86
    n-hexyl acetate 446.11
    isooctane 64.81
    2-(2-butoxyethoxy)ethanol 356.45
    sec-butyl acetate 207.78
    tert-butyl acetate 357.97
    decalin 108.02
    glycerin 315.99
    diglyme 538.64
    acrylic acid 393.26
    isopropyl myristate 181.79
    n-butyric acid 623.21
    acetyl acetate 317.52
    di(2-ethylhexyl) phthalate 162.31
    ethyl propionate 279.76
    nitromethane 677.05
    1,2-diethoxyethane 282.07
    benzonitrile 490.78
    trioctyl phosphate 139.08
    1-bromopropane 677.52
    gamma-valerolactone 1042.42
    n-decanol 205.41
    triethyl phosphate 138.19
    4-methyl-2-pentanol 263.08
    propionitrile 728.44
    vinylene carbonate 567.44
    1,1,2-trichlorotrifluoroethane 581.0
    DMS 290.38
    cumene 197.74
    2-octanol 254.84
    2-hexanone 312.75
    octyl acetate 234.77
    limonene 272.77
    1,2-dimethoxyethane 589.88
    ethyl orthosilicate 135.97
    tributyl phosphate 143.38
    diacetone alcohol 419.6
    N,N-dimethylaniline 259.99
    acrylonitrile 759.21
    aniline 499.51
    1,3-propanediol 461.88
    bromobenzene 624.21
    dibromomethane 1146.31
    1,1,2,2-tetrachloroethane 1184.12
    2-methyl-cyclohexyl acetate 242.04
    tetrabutyl urea 179.92
    diisobutyl methanol 180.57
    2-phenylethanol 402.45
    styrene 292.95
    dioctyl adipate 201.39
    dimethyl sulfate 324.73
    ethyl butyrate 245.21
    methyl lactate 267.43
    butyl lactate 215.91
    diethyl carbonate 172.51
    propanediol butyl ether 327.42
    triethyl orthoformate 182.33
    p-tert-butyltoluene 210.44
    methyl 4-tert-butylbenzoate 327.13
    morpholine 1350.84
    tert-butylamine 516.23
    n-dodecanol 161.94
    dimethoxymethane 625.69
    ethylene carbonate 515.95
    cyrene 289.95
    2-ethoxyethyl acetate 285.57
    2-ethylhexyl acetate 256.88
    1,2,4-trichlorobenzene 534.53
    4-methylpyridine 764.55
    dibutyl ether 233.58
    2,6-dimethyl-4-heptanol 180.57
    DEF 454.88
    dimethyl isosorbide 468.06
    tetrachloroethylene 744.79
    eugenol 296.52
    triacetin 279.45
    span 80 288.17
    1,4-butanediol 218.25
    1,1-dichloroethane 1071.63
    2-methyl-1-pentanol 306.84
    methyl formate 460.57
    2-methyl-1-butanol 457.53
    n-decane 72.88
    butyronitrile 699.33
    3,7-dimethyl-1-octanol 271.19
    1-chlorooctane 252.91
    1-chlorotetradecane 104.51
    n-nonane 74.71
    undecane 56.74
    tert-butylcyclohexane 95.96
    cyclooctane 90.92
    cyclopentanol 849.44
    tetrahydropyran 1291.41
    tert-amyl methyl ether 363.47
    2,5,8-trioxanonane 373.29
    1-hexene 281.97
    2-isopropoxyethanol 276.84
    2,2,2-trifluoroethanol 196.52
    methyl butyrate 345.1

    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