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

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  • Identifiers

    CAS number
    815580-59-7

    Molecular formula
    C11H18O2

    SMILES
    CC1C=CCC(C1C(=O)OC)(C)C

  • Odor profile

    Fragrance
    Fruity 86.81%
    Floral 78.43%
    Herbal 65.09%
    Rose 56.62%
    Woody 50.58%
    Spicy 43.86%
    Sweet 38.71%
    Mint 37.39%
    Green 35.97%
    Berry 33.96%

     

    Flavor
    Fruity 66.19%
    Sweet 50.34%
    Herbal 46.9%
    Tropical 38.75%
    Woody 38.02%
    Bitter 33.69%
    Minty 33.23%
    Floral 32.63%
    Berry 32.44%
    Fruit 30.71%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.35 (neutral)

    Molecular weight
    182.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    208°C

    Flash point

    • 95.71 ˚C est.

  • Synonyms

    • 815580-59-7
    • 3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
    • DTXSID30889209
    • SCHEMBL813129
    • OENXQYZXKNBMLM-UHFFFAOYSA-N
    • DTXCID301028476
    • Firascone

  • Applications

    3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester (CAS 815580-59-7) is primarily used as a synthetic intermediate in fragrance chemistry and in polymer and coating applications. In perfumery and cosmetics, it can function as an odor-active ester or fragrance precursor, contributing to scent profiles and longevity. In polymers and plastics, it serves as a building block for specialty esters and as a functionalized monomer for material design. In coatings and inks, it may act as a reactive monomer or crosslinking component to impart performance characteristics. It is also evaluated as a potential plasticizer or processing additive in niche resin and film-forming systems, subject to formulation constraints and regulations. Additionally, it may appear as an intermediate in industrial manufacturing workflows and other specialty chemical syntheses, depending on regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 614.35
    methanol 684.49
    isopropanol 715.46
    water 3.77
    ethyl acetate 572.37
    n-propanol 643.58
    acetone 701.95
    n-butanol 551.68
    acetonitrile 831.61
    DMF 969.47
    toluene 557.25
    isobutanol 558.5
    1,4-dioxane 1520.3
    methyl acetate 603.26
    THF 1958.83
    2-butanone 625.99
    n-pentanol 366.97
    sec-butanol 644.37
    n-hexane 144.97
    ethylene glycol 164.01
    NMP 844.82
    cyclohexane 310.62
    DMSO 538.23
    n-butyl acetate 407.16
    n-octanol 345.56
    chloroform 2227.84
    n-propyl acetate 326.32
    acetic acid 498.28
    dichloromethane 1596.07
    cyclohexanone 1081.82
    propylene glycol 261.74
    isopropyl acetate 381.12
    DMAc 512.77
    2-ethoxyethanol 351.69
    isopentanol 427.58
    n-heptane 117.09
    ethyl formate 451.13
    1,2-dichloroethane 910.42
    n-hexanol 603.78
    2-methoxyethanol 623.57
    isobutyl acetate 236.89
    tetrachloromethane 435.46
    n-pentyl acetate 300.32
    transcutol 558.7
    n-heptanol 295.33
    ethylbenzene 293.57
    MIBK 381.79
    2-propoxyethanol 625.88
    tert-butanol 757.93
    MTBE 569.99
    2-butoxyethanol 317.45
    propionic acid 493.56
    o-xylene 346.85
    formic acid 164.33
    diethyl ether 612.64
    m-xylene 449.15
    p-xylene 360.8
    chlorobenzene 630.08
    dimethyl carbonate 255.58
    n-octane 59.27
    formamide 195.65
    cyclopentanone 1263.9
    2-pentanone 583.43
    anisole 421.7
    cyclopentyl methyl ether 831.15
    gamma-butyrolactone 1304.98
    1-methoxy-2-propanol 614.94
    pyridine 862.14
    3-pentanone 428.92
    furfural 737.49
    n-dodecane 54.08
    diethylene glycol 430.57
    diisopropyl ether 225.93
    tert-amyl alcohol 595.78
    acetylacetone 508.8
    n-hexadecane 61.13
    acetophenone 324.45
    methyl propionate 490.49
    isopentyl acetate 358.23
    trichloroethylene 1538.52
    n-nonanol 276.04
    cyclohexanol 821.6
    benzyl alcohol 344.68
    2-ethylhexanol 337.5
    isooctanol 240.15
    dipropyl ether 316.89
    1,2-dichlorobenzene 536.61
    ethyl lactate 199.08
    propylene carbonate 729.26
    n-methylformamide 511.57
    2-pentanol 474.06
    n-pentane 168.95
    1-propoxy-2-propanol 449.69
    1-methoxy-2-propyl acetate 395.79
    2-(2-methoxypropoxy) propanol 273.37
    mesitylene 312.99
    ε-caprolactone 833.51
    p-cymene 216.47
    epichlorohydrin 1272.68
    1,1,1-trichloroethane 1134.05
    2-aminoethanol 306.48
    morpholine-4-carbaldehyde 777.34
    sulfolane 1153.6
    2,2,4-trimethylpentane 87.74
    2-methyltetrahydrofuran 1234.51
    n-hexyl acetate 493.88
    isooctane 77.71
    2-(2-butoxyethoxy)ethanol 357.78
    sec-butyl acetate 237.83
    tert-butyl acetate 400.82
    decalin 130.55
    glycerin 276.74
    diglyme 555.63
    acrylic acid 401.35
    isopropyl myristate 198.86
    n-butyric acid 621.28
    acetyl acetate 356.65
    di(2-ethylhexyl) phthalate 171.54
    ethyl propionate 318.16
    nitromethane 722.71
    1,2-diethoxyethane 311.01
    benzonitrile 504.27
    trioctyl phosphate 147.96
    1-bromopropane 765.63
    gamma-valerolactone 1110.09
    n-decanol 212.5
    triethyl phosphate 153.08
    4-methyl-2-pentanol 267.96
    propionitrile 742.25
    vinylene carbonate 613.08
    1,1,2-trichlorotrifluoroethane 603.55
    DMS 320.88
    cumene 218.13
    2-octanol 261.85
    2-hexanone 345.36
    octyl acetate 252.72
    limonene 304.86
    1,2-dimethoxyethane 613.83
    ethyl orthosilicate 151.04
    tributyl phosphate 153.81
    diacetone alcohol 431.81
    N,N-dimethylaniline 275.31
    acrylonitrile 765.49
    aniline 506.23
    1,3-propanediol 395.53
    bromobenzene 689.76
    dibromomethane 1229.55
    1,1,2,2-tetrachloroethane 1279.45
    2-methyl-cyclohexyl acetate 270.34
    tetrabutyl urea 191.74
    diisobutyl methanol 191.92
    2-phenylethanol 393.42
    styrene 324.09
    dioctyl adipate 221.74
    dimethyl sulfate 366.92
    ethyl butyrate 277.98
    methyl lactate 268.7
    butyl lactate 227.24
    diethyl carbonate 194.57
    propanediol butyl ether 318.56
    triethyl orthoformate 206.82
    p-tert-butyltoluene 230.55
    methyl 4-tert-butylbenzoate 350.02
    morpholine 1399.41
    tert-butylamine 530.28
    n-dodecanol 168.14
    dimethoxymethane 653.13
    ethylene carbonate 563.4
    cyrene 300.53
    2-ethoxyethyl acetate 308.69
    2-ethylhexyl acetate 289.7
    1,2,4-trichlorobenzene 589.58
    4-methylpyridine 796.87
    dibutyl ether 258.14
    2,6-dimethyl-4-heptanol 191.92
    DEF 501.48
    dimethyl isosorbide 501.1
    tetrachloroethylene 805.77
    eugenol 305.31
    triacetin 305.77
    span 80 292.08
    1,4-butanediol 192.49
    1,1-dichloroethane 1176.51
    2-methyl-1-pentanol 309.17
    methyl formate 469.24
    2-methyl-1-butanol 454.8
    n-decane 86.07
    butyronitrile 714.95
    3,7-dimethyl-1-octanol 281.18
    1-chlorooctane 283.5
    1-chlorotetradecane 115.13
    n-nonane 89.07
    undecane 66.56
    tert-butylcyclohexane 116.47
    cyclooctane 120.0
    cyclopentanol 877.5
    tetrahydropyran 1402.35
    tert-amyl methyl ether 392.8
    2,5,8-trioxanonane 381.13
    1-hexene 333.63
    2-isopropoxyethanol 280.17
    2,2,2-trifluoroethanol 206.33
    methyl butyrate 387.92

    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