Cyclohexanecarboxylic acid, 2-oxo-, methyl ester

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  • Identifiers

    CAS number
    41302-34-5

    Molecular formula
    C8H12O3

    SMILES
    COC(=O)C1CCCCC1=O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 85.81%
    Caramellic 48.58%
    Sweet 37.07%
    Floral 34.98%
    Berry 31.64%
    Apple 30.89%
    Green 30.56%
    Mint 29.25%
    Winey 28.34%
    Burnt 28.16%

     

    Flavor
    Fruity 59.36%
    Caramel 28.03%
    Berry 26.85%
    Strawberry 25.89%
    Sweet 25.82%
    Buttery 24.81%
    Grape 24.71%
    Fatty 24.16%
    Fruit 23.97%
    Cheese 23.78%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    7.16 (neutral)

    Molecular weight
    156.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    233°C

    Flash point

    • 95.37 ˚C est.

  • Synonyms

    • 41302-34-5
    • Cyclohexanecarboxylic acid, 2-oxo-, methyl ester
    • 2-Oxocyclohexanecarboxylic acid, methyl ester
    • EINECS 255-306-9
    • DTXSID20884687
    • RefChem:129566
    • DTXCID601024116
    • Methyl 2-oxocyclohexanecarboxylate
    • methyl 2-oxocyclohexane-1-carboxylate
    • 2-Methoxycarbonylcyclohexanone
    • MFCD00077699
    • 2-Carbomethoxycyclohexanone
    • Methyl cyclohexanone-2-carboxylate
    • Methyl 2-Oxo-1-cyclohexanecarboxylate
    • SCHEMBL3171
    • ghl.PD_Mitscher_leg0.110
    • 2-OXO-CYCLOHEXANECARBOXYLIC ACID METHYL ESTER
    • 2-methoxylcarbonyl cyclohexanone
    • Methyl2-oxocyclohexanecarboxylate
    • methyl-2-oxocyclohexanecarboxylate
    • Methyl 2-oxocyclohexanecarboxylate #
    • AKOS000278431
    • AKOS016843258
    • DS-15245
    • SY039507
    • DB-002977
    • CS-0054169
    • NS00057211
    • EN300-68543
    • F11965
    • 2-oxo-cyclohexane-1-carboxylic acid methyl ester
    • F225960
    • Methyl 2-oxocyclohexanecarboxylate, technical, >=90% (GC)
    • 41302-34-5

  • Applications

    Cyclohexanecarboxylic acid, 2-oxo-, methyl ester (CAS 41302-34-5) is used as an organic-synthesis building block and is commonly employed as an intermediate in the preparation of cyclic ketone derivatives, pharmaceutical and agrochemical compounds. It is also used as a reactive ester in polymer and coating formulations, enabling further functionalization or cross-linking. Additionally, it may be evaluated for fragrance or flavor applications or serve as a precursor in perfumery to provide specific aroma notes, depending on the formulation. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 209.72
    methanol 338.62
    isopropanol 200.38
    water 5.26
    ethyl acetate 98.86
    n-propanol 172.55
    acetone 189.51
    n-butanol 153.31
    acetonitrile 200.57
    DMF 636.1
    toluene 78.25
    isobutanol 140.52
    1,4-dioxane 334.86
    methyl acetate 153.5
    THF 288.75
    2-butanone 156.94
    n-pentanol 120.75
    sec-butanol 168.09
    n-hexane 5.4
    ethylene glycol 137.66
    NMP 430.88
    cyclohexane 15.14
    DMSO 483.14
    n-butyl acetate 74.61
    n-octanol 90.53
    chloroform 820.86
    n-propyl acetate 77.84
    acetic acid 322.67
    dichloromethane 698.94
    cyclohexanone 266.52
    propylene glycol 133.16
    isopropyl acetate 66.52
    DMAc 420.38
    2-ethoxyethanol 191.89
    isopentanol 126.41
    n-heptane 5.59
    ethyl formate 157.76
    1,2-dichloroethane 328.9
    n-hexanol 111.6
    2-methoxyethanol 334.29
    isobutyl acetate 53.44
    tetrachloromethane 72.71
    n-pentyl acetate 69.86
    transcutol 328.19
    n-heptanol 72.79
    ethylbenzene 62.45
    MIBK 85.65
    2-propoxyethanol 191.56
    tert-butanol 219.48
    MTBE 79.62
    2-butoxyethanol 128.19
    propionic acid 216.97
    o-xylene 84.09
    formic acid 152.8
    diethyl ether 62.44
    m-xylene 72.53
    p-xylene 87.71
    chlorobenzene 189.72
    dimethyl carbonate 73.94
    n-octane 4.81
    formamide 209.71
    cyclopentanone 304.77
    2-pentanone 105.91
    anisole 138.04
    cyclopentyl methyl ether 107.79
    gamma-butyrolactone 379.31
    1-methoxy-2-propanol 230.05
    pyridine 271.71
    3-pentanone 85.27
    furfural 435.3
    n-dodecane 6.98
    diethylene glycol 231.62
    diisopropyl ether 23.62
    tert-amyl alcohol 161.21
    acetylacetone 155.05
    n-hexadecane 7.96
    acetophenone 151.46
    methyl propionate 108.36
    isopentyl acetate 75.51
    trichloroethylene 678.76
    n-nonanol 76.42
    cyclohexanol 157.13
    benzyl alcohol 157.08
    2-ethylhexanol 68.1
    isooctanol 61.48
    dipropyl ether 40.11
    1,2-dichlorobenzene 199.0
    ethyl lactate 96.71
    propylene carbonate 231.38
    n-methylformamide 314.42
    2-pentanol 93.38
    n-pentane 6.02
    1-propoxy-2-propanol 125.21
    1-methoxy-2-propyl acetate 100.03
    2-(2-methoxypropoxy) propanol 134.71
    mesitylene 52.66
    ε-caprolactone 215.64
    p-cymene 45.07
    epichlorohydrin 369.95
    1,1,1-trichloroethane 263.84
    2-aminoethanol 177.87
    morpholine-4-carbaldehyde 403.31
    sulfolane 492.92
    2,2,4-trimethylpentane 7.9
    2-methyltetrahydrofuran 170.83
    n-hexyl acetate 114.17
    isooctane 6.83
    2-(2-butoxyethoxy)ethanol 164.22
    sec-butyl acetate 53.66
    tert-butyl acetate 82.44
    decalin 14.18
    glycerin 224.12
    diglyme 274.43
    acrylic acid 244.64
    isopropyl myristate 48.7
    n-butyric acid 201.09
    acetyl acetate 89.22
    di(2-ethylhexyl) phthalate 67.04
    ethyl propionate 76.81
    nitromethane 417.66
    1,2-diethoxyethane 83.48
    benzonitrile 218.8
    trioctyl phosphate 50.42
    1-bromopropane 130.67
    gamma-valerolactone 369.01
    n-decanol 58.62
    triethyl phosphate 56.46
    4-methyl-2-pentanol 63.27
    propionitrile 168.09
    vinylene carbonate 253.76
    1,1,2-trichlorotrifluoroethane 377.14
    DMS 95.62
    cumene 52.36
    2-octanol 57.67
    2-hexanone 91.25
    octyl acetate 66.05
    limonene 57.67
    1,2-dimethoxyethane 252.22
    ethyl orthosilicate 48.58
    tributyl phosphate 51.66
    diacetone alcohol 153.88
    N,N-dimethylaniline 106.32
    acrylonitrile 278.23
    aniline 148.83
    1,3-propanediol 214.62
    bromobenzene 187.68
    dibromomethane 410.43
    1,1,2,2-tetrachloroethane 544.29
    2-methyl-cyclohexyl acetate 75.07
    tetrabutyl urea 76.36
    diisobutyl methanol 47.15
    2-phenylethanol 127.37
    styrene 81.39
    dioctyl adipate 76.28
    dimethyl sulfate 151.53
    ethyl butyrate 69.33
    methyl lactate 132.82
    butyl lactate 82.67
    diethyl carbonate 63.56
    propanediol butyl ether 149.4
    triethyl orthoformate 55.6
    p-tert-butyltoluene 41.98
    methyl 4-tert-butylbenzoate 142.17
    morpholine 303.24
    tert-butylamine 111.2
    n-dodecanol 45.2
    dimethoxymethane 184.29
    ethylene carbonate 181.99
    cyrene 165.95
    2-ethoxyethyl acetate 90.34
    2-ethylhexyl acetate 56.78
    1,2,4-trichlorobenzene 225.99
    4-methylpyridine 229.33
    dibutyl ether 48.91
    2,6-dimethyl-4-heptanol 47.15
    DEF 175.36
    dimethyl isosorbide 193.67
    tetrachloroethylene 326.82
    eugenol 147.27
    triacetin 120.02
    span 80 124.16
    1,4-butanediol 118.38
    1,1-dichloroethane 299.08
    2-methyl-1-pentanol 110.61
    methyl formate 251.63
    2-methyl-1-butanol 122.07
    n-decane 9.82
    butyronitrile 162.47
    3,7-dimethyl-1-octanol 79.7
    1-chlorooctane 49.84
    1-chlorotetradecane 22.8
    n-nonane 8.63
    undecane 8.15
    tert-butylcyclohexane 13.6
    cyclooctane 5.43
    cyclopentanol 198.41
    tetrahydropyran 165.77
    tert-amyl methyl ether 70.59
    2,5,8-trioxanonane 212.76
    1-hexene 28.65
    2-isopropoxyethanol 130.24
    2,2,2-trifluoroethanol 130.65
    methyl butyrate 117.27

    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