3-Cyclohexene-1-carboxylic acid, 1,4-dimethyl-, methyl ester

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  • Identifiers

    CAS number
    58911-05-0

    Molecular formula
    C10H16O2

    SMILES
    CC1=CCC(CC1)(C)C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Herbal 67.28%
    Fruity 56.5%
    Sweet 50.28%
    Floral 47.73%
    Mint 42.35%
    Spicy 38.22%
    Fresh 37.13%
    Citrus 34.95%
    Woody 32.37%
    Natural 31.9%

     

    Flavor
    Fruity 85.32%
    Sweet 38.35%
    Herbal 36.47%
    Berry 35.35%
    Fruit 34.2%
    Floral 33.29%
    Tropical 28.61%
    Spicy 27.72%
    Apple 27.31%
    Pineapple 26.41%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    8.13 (weak base)

    Molecular weight
    168.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    202°C

    Flash point

    • 90.82 ˚C est.

  • Synonyms

    • Methyl 1,4-dimethylcyclohex-3-ene-1-carboxylate
    • 58911-05-0
    • EINECS 245-853-1
    • EINECS 261-494-3
    • 3-Cyclohexene-1-carboxylic acid, 1,4-dimethyl-, methyl ester
    • DTXSID0052251
    • Methyl (1)-1,4-dimethylcyclohexene-1-carboxylate
    • RefChem:500746
    • DTXCID5030822
    • 261-494-3
    • Methyl 1,4-dimethyl-3-cyclohexene-1-carboxylate
    • methyl 1,4-dimethylcyclohex-3-enecarboxylate
    • 1,4-Dimethyl-cyclohex-3-enecarboxylic acid methyl ester
    • 3-Cyclohexene-1-carboxylic acid,1,4-dimethyl-,methyl ester
    • 23733-88-2
    • NZ67D75HX2
    • SCHEMBL29827658
    • ICA91105
    • MFCD18974779
    • 1-carbomethoxy-1,4-dimethylcyclohex-3-ene
    • DB-243655
    • NS00034038
    • NS00084389
    • EN300-300815
    • Methyl1,4-dimethylcyclohex-3-ene-1-carboxylate
    • 23733-88-2

  • Applications

    3-Cyclohexene-1-carboxylic acid, 1,4-dimethyl-, methyl ester (CAS 58911-05-0) is a methyl ester of a cyclohexene carboxylic acid and serves as a versatile building block in organic synthesis. It is commonly evaluated as an intermediate for producing cyclohexene-derived fragrance and aroma materials; a precursor for the synthesis of specialty polymeric materials, coatings, and adhesives; a functional monomer or crosslinking component in polymer systems; and a starting material for pharmaceutical and agrochemical syntheses, with use in fragrance and specialty chemicals possible depending on regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1599.98
    methanol 1814.89
    isopropanol 1474.04
    water 8.55
    ethyl acetate 1727.81
    n-propanol 1380.5
    acetone 1506.77
    n-butanol 1240.89
    acetonitrile 1536.97
    DMF 1653.99
    toluene 737.05
    isobutanol 1185.17
    1,4-dioxane 2430.79
    methyl acetate 1432.79
    THF 1974.63
    2-butanone 1283.61
    n-pentanol 690.94
    sec-butanol 1164.12
    n-hexane 85.66
    ethylene glycol 275.27
    NMP 766.59
    cyclohexane 168.68
    DMSO 642.05
    n-butyl acetate 604.63
    n-octanol 291.36
    chloroform 3126.6
    n-propyl acetate 684.21
    acetic acid 1439.85
    dichloromethane 1969.91
    cyclohexanone 1271.06
    propylene glycol 346.49
    isopropyl acetate 1090.68
    DMAc 1113.49
    2-ethoxyethanol 1151.07
    isopentanol 1220.53
    n-heptane 34.02
    ethyl formate 813.25
    1,2-dichloroethane 1348.52
    n-hexanol 652.59
    2-methoxyethanol 1938.59
    isobutyl acetate 460.44
    tetrachloromethane 552.71
    n-pentyl acetate 400.41
    transcutol 2504.37
    n-heptanol 346.8
    ethylbenzene 385.24
    MIBK 799.89
    2-propoxyethanol 1066.1
    tert-butanol 1947.49
    MTBE 1792.51
    2-butoxyethanol 693.0
    propionic acid 980.91
    o-xylene 459.85
    formic acid 636.02
    diethyl ether 1593.18
    m-xylene 510.81
    p-xylene 525.11
    chlorobenzene 722.18
    dimethyl carbonate 451.38
    n-octane 20.46
    formamide 1079.94
    cyclopentanone 1230.09
    2-pentanone 1093.86
    anisole 776.77
    cyclopentyl methyl ether 928.22
    gamma-butyrolactone 1248.4
    1-methoxy-2-propanol 1335.35
    pyridine 1466.7
    3-pentanone 797.48
    furfural 1235.14
    n-dodecane 16.99
    diethylene glycol 758.8
    diisopropyl ether 442.57
    tert-amyl alcohol 1546.45
    acetylacetone 1124.32
    n-hexadecane 20.01
    acetophenone 590.72
    methyl propionate 994.6
    isopentyl acetate 636.03
    trichloroethylene 2654.16
    n-nonanol 250.17
    cyclohexanol 900.09
    benzyl alcohol 593.69
    2-ethylhexanol 320.04
    isooctanol 292.9
    dipropyl ether 307.18
    1,2-dichlorobenzene 615.85
    ethyl lactate 264.02
    propylene carbonate 751.33
    n-methylformamide 1173.01
    2-pentanol 874.62
    n-pentane 105.69
    1-propoxy-2-propanol 581.9
    1-methoxy-2-propyl acetate 674.45
    2-(2-methoxypropoxy) propanol 475.13
    mesitylene 333.47
    ε-caprolactone 1079.65
    p-cymene 163.45
    epichlorohydrin 1739.78
    1,1,1-trichloroethane 1752.05
    2-aminoethanol 677.38
    morpholine-4-carbaldehyde 1330.75
    sulfolane 895.48
    2,2,4-trimethylpentane 76.02
    2-methyltetrahydrofuran 1439.42
    n-hexyl acetate 608.41
    isooctane 68.75
    2-(2-butoxyethoxy)ethanol 730.82
    sec-butyl acetate 574.83
    tert-butyl acetate 1059.15
    decalin 85.47
    glycerin 481.42
    diglyme 1327.56
    acrylic acid 782.14
    isopropyl myristate 192.34
    n-butyric acid 1429.58
    acetyl acetate 910.14
    di(2-ethylhexyl) phthalate 178.15
    ethyl propionate 633.61
    nitromethane 2190.17
    1,2-diethoxyethane 756.99
    benzonitrile 680.28
    trioctyl phosphate 125.6
    1-bromopropane 809.38
    gamma-valerolactone 1738.88
    n-decanol 164.44
    triethyl phosphate 173.63
    4-methyl-2-pentanol 550.22
    propionitrile 1150.95
    vinylene carbonate 778.47
    1,1,2-trichlorotrifluoroethane 1064.75
    DMS 505.49
    cumene 264.68
    2-octanol 232.1
    2-hexanone 622.19
    octyl acetate 242.84
    limonene 217.63
    1,2-dimethoxyethane 1614.28
    ethyl orthosilicate 188.89
    tributyl phosphate 159.23
    diacetone alcohol 965.72
    N,N-dimethylaniline 463.44
    acrylonitrile 1242.97
    aniline 863.64
    1,3-propanediol 1119.92
    bromobenzene 713.09
    dibromomethane 1219.76
    1,1,2,2-tetrachloroethane 2060.9
    2-methyl-cyclohexyl acetate 328.63
    tetrabutyl urea 171.32
    diisobutyl methanol 197.89
    2-phenylethanol 521.03
    styrene 467.39
    dioctyl adipate 236.27
    dimethyl sulfate 508.7
    ethyl butyrate 413.86
    methyl lactate 384.77
    butyl lactate 289.71
    diethyl carbonate 285.03
    propanediol butyl ether 477.61
    triethyl orthoformate 284.57
    p-tert-butyltoluene 176.97
    methyl 4-tert-butylbenzoate 444.61
    morpholine 2555.7
    tert-butylamine 1242.58
    n-dodecanol 115.52
    dimethoxymethane 1226.75
    ethylene carbonate 663.73
    cyrene 405.31
    2-ethoxyethyl acetate 596.45
    2-ethylhexyl acetate 439.32
    1,2,4-trichlorobenzene 707.06
    4-methylpyridine 1467.97
    dibutyl ether 289.16
    2,6-dimethyl-4-heptanol 197.89
    DEF 1085.38
    dimethyl isosorbide 656.85
    tetrachloroethylene 1448.88
    eugenol 431.46
    triacetin 468.57
    span 80 384.46
    1,4-butanediol 363.47
    1,1-dichloroethane 1766.99
    2-methyl-1-pentanol 667.5
    methyl formate 828.27
    2-methyl-1-butanol 1080.23
    n-decane 32.02
    butyronitrile 1069.59
    3,7-dimethyl-1-octanol 296.22
    1-chlorooctane 166.62
    1-chlorotetradecane 57.78
    n-nonane 28.92
    undecane 22.28
    tert-butylcyclohexane 91.87
    cyclooctane 53.42
    cyclopentanol 792.9
    tetrahydropyran 1777.99
    tert-amyl methyl ether 1006.06
    2,5,8-trioxanonane 733.02
    1-hexene 345.32
    2-isopropoxyethanol 797.01
    2,2,2-trifluoroethanol 555.38
    methyl butyrate 766.93

    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