Methyl 1-methylcyclohex-3-ene-1-carboxylate

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  • Identifiers

    CAS number
    6493-80-7

    Molecular formula
    C9H14O2

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

  • Odor profile

    Fragrance
    Herbal 63.73%
    Sweet 63.55%
    Fruity 52.86%
    Floral 48.84%
    Mint 38.83%
    Fresh 34.4%
    Green 33.86%
    Spicy 32.77%
    Woody 30.44%
    Natural 29.31%

     

    Flavor
    Fruity 86.34%
    Berry 38.21%
    Floral 37.16%
    Fruit 34.63%
    Pineapple 32.95%
    Sweet 30.11%
    Herbal 29.54%
    Apple 26.83%
    Tropical 26.19%
    Spicy 25.31%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    7.39 (neutral)

    Molecular weight
    154.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    186°C

    Flash point

    • 83.64 ˚C est.

  • Synonyms

    • Methyl 1-methylcyclohex-3-ene-1-carboxylate
    • 6493-80-7
    • 3-Cyclohexene-1-carboxylic acid, 1-methyl-, methyl ester
    • YC008TZS68
    • 1-Methyl-3-cyclohexene-1-carboxylic acid methyl ester
    • EINECS 229-377-1
    • AI3-33067
    • DTXSID30863887
    • UNII-YC008TZS68
    • SCHEMBL472139
    • DTXCID20812460
    • 1-carbomethoxy-1-methylcyclohex-3-ene
    • 1-carbomethoxy-1 -methylcyclohex-3-ene
    • NS00012917
    • Q27294441
    • 229-377-1

  • Applications

    Methyl 1-methylcyclohex-3-ene-1-carboxylate (CAS 6493-80-7) is primarily used as an organic-synthesis intermediate; in practice it serves as a building block for the preparation of fragrance ingredients and aroma compounds in perfumery and flavor applications, and it also functions as a precursor in pharmaceutical and agrochemical development. In the materials sector, it can act as a reactive monomer or functionalized ester precursor for specialty polymers and coatings formulations. It is also encountered in research and development as a substrate for route screening and derivatization to more complex esters.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 528.37
    methanol 608.11
    isopropanol 472.34
    water 5.72
    ethyl acetate 363.2
    n-propanol 428.31
    acetone 340.18
    n-butanol 403.45
    acetonitrile 502.6
    DMF 500.78
    toluene 312.96
    isobutanol 356.54
    1,4-dioxane 764.77
    methyl acetate 364.05
    THF 612.15
    2-butanone 388.43
    n-pentanol 334.85
    sec-butanol 434.44
    n-hexane 50.4
    ethylene glycol 127.51
    NMP 405.27
    cyclohexane 93.3
    DMSO 321.4
    n-butyl acetate 302.58
    n-octanol 274.43
    chloroform 1561.68
    n-propyl acetate 272.87
    acetic acid 419.13
    dichloromethane 1261.16
    cyclohexanone 493.99
    propylene glycol 139.57
    isopropyl acetate 230.22
    DMAc 374.47
    2-ethoxyethanol 412.67
    isopentanol 363.07
    n-heptane 50.28
    ethyl formate 338.93
    1,2-dichloroethane 594.42
    n-hexanol 359.77
    2-methoxyethanol 522.58
    isobutyl acetate 181.23
    tetrachloromethane 317.48
    n-pentyl acetate 251.82
    transcutol 964.55
    n-heptanol 243.06
    ethylbenzene 201.49
    MIBK 252.68
    2-propoxyethanol 461.35
    tert-butanol 594.83
    MTBE 387.99
    2-butoxyethanol 333.92
    propionic acid 337.01
    o-xylene 249.72
    formic acid 220.26
    diethyl ether 360.63
    m-xylene 261.47
    p-xylene 264.54
    chlorobenzene 388.74
    dimethyl carbonate 137.1
    n-octane 32.67
    formamide 301.72
    cyclopentanone 508.09
    2-pentanone 324.95
    anisole 348.7
    cyclopentyl methyl ether 299.43
    gamma-butyrolactone 573.75
    1-methoxy-2-propanol 384.93
    pyridine 541.18
    3-pentanone 246.54
    furfural 555.7
    n-dodecane 32.09
    diethylene glycol 335.43
    diisopropyl ether 145.11
    tert-amyl alcohol 493.87
    acetylacetone 302.3
    n-hexadecane 35.92
    acetophenone 298.72
    methyl propionate 259.24
    isopentyl acetate 275.41
    trichloroethylene 1182.04
    n-nonanol 229.14
    cyclohexanol 336.73
    benzyl alcohol 283.56
    2-ethylhexanol 225.37
    isooctanol 205.67
    dipropyl ether 192.51
    1,2-dichlorobenzene 385.12
    ethyl lactate 150.62
    propylene carbonate 369.92
    n-methylformamide 355.53
    2-pentanol 307.08
    n-pentane 60.13
    1-propoxy-2-propanol 309.77
    1-methoxy-2-propyl acetate 259.42
    2-(2-methoxypropoxy) propanol 304.59
    mesitylene 193.62
    ε-caprolactone 429.68
    p-cymene 152.64
    epichlorohydrin 672.04
    1,1,1-trichloroethane 682.1
    2-aminoethanol 256.15
    morpholine-4-carbaldehyde 532.36
    sulfolane 522.15
    2,2,4-trimethylpentane 53.56
    2-methyltetrahydrofuran 473.04
    n-hexyl acetate 367.85
    isooctane 47.78
    2-(2-butoxyethoxy)ethanol 403.83
    sec-butyl acetate 195.99
    tert-butyl acetate 285.13
    decalin 62.05
    glycerin 198.38
    diglyme 624.14
    acrylic acid 297.01
    isopropyl myristate 148.57
    n-butyric acid 415.69
    acetyl acetate 219.56
    di(2-ethylhexyl) phthalate 141.92
    ethyl propionate 229.62
    nitromethane 541.48
    1,2-diethoxyethane 331.66
    benzonitrile 423.64
    trioctyl phosphate 111.49
    1-bromopropane 411.24
    gamma-valerolactone 574.76
    n-decanol 168.39
    triethyl phosphate 130.11
    4-methyl-2-pentanol 202.61
    propionitrile 443.41
    vinylene carbonate 408.85
    1,1,2-trichlorotrifluoroethane 445.94
    DMS 224.82
    cumene 172.62
    2-octanol 193.3
    2-hexanone 277.29
    octyl acetate 184.25
    limonene 188.99
    1,2-dimethoxyethane 541.55
    ethyl orthosilicate 132.27
    tributyl phosphate 121.1
    diacetone alcohol 301.31
    N,N-dimethylaniline 253.26
    acrylonitrile 499.14
    aniline 334.21
    1,3-propanediol 368.03
    bromobenzene 441.2
    dibromomethane 877.46
    1,1,2,2-tetrachloroethane 869.85
    2-methyl-cyclohexyl acetate 209.23
    tetrabutyl urea 145.48
    diisobutyl methanol 152.18
    2-phenylethanol 282.54
    styrene 248.16
    dioctyl adipate 181.67
    dimethyl sulfate 194.17
    ethyl butyrate 248.52
    methyl lactate 155.28
    butyl lactate 186.22
    diethyl carbonate 187.0
    propanediol butyl ether 300.4
    triethyl orthoformate 171.53
    p-tert-butyltoluene 153.62
    methyl 4-tert-butylbenzoate 295.15
    morpholine 675.47
    tert-butylamine 430.3
    n-dodecanol 131.09
    dimethoxymethane 338.94
    ethylene carbonate 318.14
    cyrene 253.59
    2-ethoxyethyl acetate 288.05
    2-ethylhexyl acetate 216.85
    1,2,4-trichlorobenzene 418.6
    4-methylpyridine 515.0
    dibutyl ether 213.26
    2,6-dimethyl-4-heptanol 152.18
    DEF 323.23
    dimethyl isosorbide 392.17
    tetrachloroethylene 617.14
    eugenol 281.96
    triacetin 274.88
    span 80 256.25
    1,4-butanediol 179.76
    1,1-dichloroethane 698.86
    2-methyl-1-pentanol 306.56
    methyl formate 282.0
    2-methyl-1-butanol 342.28
    n-decane 51.33
    butyronitrile 465.0
    3,7-dimethyl-1-octanol 226.12
    1-chlorooctane 185.22
    1-chlorotetradecane 79.23
    n-nonane 49.41
    undecane 39.22
    tert-butylcyclohexane 66.67
    cyclooctane 38.62
    cyclopentanol 333.67
    tetrahydropyran 545.24
    tert-amyl methyl ether 301.11
    2,5,8-trioxanonane 449.19
    1-hexene 163.95
    2-isopropoxyethanol 311.6
    2,2,2-trifluoroethanol 178.2
    methyl butyrate 293.31

    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