3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester

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  • Identifiers

    CAS number
    67845-52-7

    Molecular formula
    C13H20O3

    SMILES
    CCCCCC1=C(CC(C1=O)C(=O)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 80.29%
    Fruity 75.7%
    Jasmin 61.75%
    Herbal 58.33%
    Woody 46.07%
    Green 42.26%
    Fresh 40.45%
    Spicy 39.25%
    Sweet 38.14%
    Rose 35.6%

     

    Flavor
    Herbal 48.81%
    Celery 27.42%
    Spicy 27.02%
    Jasmin 26.8%
    Woody 26.08%
    Bitter 24.6%
    Minty 24.48%
    Floral 24.08%
    Lovage 22.45%
    Outdoor 22.27%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    8.17 (weak base)

    Molecular weight
    224.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    309°C

    Flash point

    • 123.48 ˚C est.

  • Synonyms

    • 3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester
    • DTXSID60886943
    • RefChem:500846
    • DTXCID401026259
    • methyl 4-methyl-2-oxo-3-pentylcyclopent-3-ene-1-carboxylate
    • 67845-52-7
    • EINECS 267-323-9
    • SCHEMBL29517178
    • Methyl 4-methyl-2-oxo-3-pentylcyclopent-3-enecarboxylate
    • XIKAJEZWVZFXEF-UHFFFAOYSA-N
    • NS00055127
    • 67845-52-7

  • Applications

    3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester (CAS 67845-52-7) is primarily used as an organic synthesis building block. It serves as an intermediate for the preparation of fragrance ingredients, thanks to its cyclopentenone framework that can be further elaborated. It is also employed as an intermediate in pharmaceutical and agrochemical syntheses, providing a reactive enone and ester functionality suitable for Michael-type additions and acylations. In polymer and coatings chemistry, it can function as a monomer or co-monomer precursor for specialty polymers or crosslinkable formulations. Additionally, it may be evaluated for cosmetic/personal care applications as a reactive intermediate to introduce a cyclic enone moiety into formulations. Its use is typically subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1831.12
    methanol 2217.46
    isopropanol 1632.16
    water 0.33
    ethyl acetate 1808.46
    n-propanol 1544.15
    acetone 1898.0
    n-butanol 1570.04
    acetonitrile 1471.99
    DMF 2660.42
    toluene 995.88
    isobutanol 1157.58
    1,4-dioxane 2462.49
    methyl acetate 1334.28
    THF 2200.49
    2-butanone 1690.8
    n-pentanol 766.54
    sec-butanol 1233.91
    n-hexane 14.44
    ethylene glycol 203.11
    NMP 1543.58
    cyclohexane 70.1
    DMSO 1289.85
    n-butyl acetate 823.8
    n-octanol 113.41
    chloroform 3631.0
    n-propyl acetate 694.28
    acetic acid 1102.88
    dichloromethane 2975.64
    cyclohexanone 2102.9
    propylene glycol 351.87
    isopropyl acetate 1056.61
    DMAc 1664.41
    2-ethoxyethanol 1018.63
    isopentanol 1318.41
    n-heptane 4.4
    ethyl formate 948.99
    1,2-dichloroethane 2101.12
    n-hexanol 581.46
    2-methoxyethanol 2039.05
    isobutyl acetate 459.78
    tetrachloromethane 325.77
    n-pentyl acetate 337.6
    transcutol 1921.84
    n-heptanol 160.54
    ethylbenzene 322.05
    MIBK 736.28
    2-propoxyethanol 1039.2
    tert-butanol 1621.11
    MTBE 1151.95
    2-butoxyethanol 429.68
    propionic acid 793.65
    o-xylene 388.15
    formic acid 398.98
    diethyl ether 1089.02
    m-xylene 461.98
    p-xylene 419.19
    chlorobenzene 1098.21
    dimethyl carbonate 404.02
    n-octane 3.03
    formamide 758.24
    cyclopentanone 1870.93
    2-pentanone 1387.79
    anisole 712.0
    cyclopentyl methyl ether 961.39
    gamma-butyrolactone 1809.39
    1-methoxy-2-propanol 1432.91
    pyridine 2268.31
    3-pentanone 775.14
    furfural 1622.63
    n-dodecane 3.91
    diethylene glycol 778.49
    diisopropyl ether 215.0
    tert-amyl alcohol 1088.57
    acetylacetone 1277.06
    n-hexadecane 4.97
    acetophenone 626.8
    methyl propionate 1028.73
    isopentyl acetate 769.07
    trichloroethylene 3937.17
    n-nonanol 105.82
    cyclohexanol 1170.15
    benzyl alcohol 744.66
    2-ethylhexanol 236.26
    isooctanol 136.97
    dipropyl ether 159.29
    1,2-dichlorobenzene 750.94
    ethyl lactate 265.27
    propylene carbonate 1064.48
    n-methylformamide 1277.1
    2-pentanol 808.71
    n-pentane 16.71
    1-propoxy-2-propanol 561.72
    1-methoxy-2-propyl acetate 750.54
    2-(2-methoxypropoxy) propanol 355.26
    mesitylene 221.95
    ε-caprolactone 1581.8
    p-cymene 109.61
    epichlorohydrin 2617.5
    1,1,1-trichloroethane 1744.19
    2-aminoethanol 634.62
    morpholine-4-carbaldehyde 1635.05
    sulfolane 1395.15
    2,2,4-trimethylpentane 20.4
    2-methyltetrahydrofuran 1773.53
    n-hexyl acetate 410.56
    isooctane 15.45
    2-(2-butoxyethoxy)ethanol 553.19
    sec-butyl acetate 518.85
    tert-butyl acetate 872.93
    decalin 39.91
    glycerin 483.64
    diglyme 1077.45
    acrylic acid 623.1
    isopropyl myristate 121.32
    n-butyric acid 1591.43
    acetyl acetate 813.25
    di(2-ethylhexyl) phthalate 159.22
    ethyl propionate 586.77
    nitromethane 1789.18
    1,2-diethoxyethane 604.73
    benzonitrile 901.21
    trioctyl phosphate 93.48
    1-bromopropane 920.05
    gamma-valerolactone 2396.17
    n-decanol 73.48
    triethyl phosphate 157.9
    4-methyl-2-pentanol 354.13
    propionitrile 1213.95
    vinylene carbonate 960.13
    1,1,2-trichlorotrifluoroethane 1414.62
    DMS 430.48
    cumene 170.96
    2-octanol 104.65
    2-hexanone 655.74
    octyl acetate 155.44
    limonene 153.42
    1,2-dimethoxyethane 1520.44
    ethyl orthosilicate 155.91
    tributyl phosphate 132.41
    diacetone alcohol 894.97
    N,N-dimethylaniline 362.63
    acrylonitrile 1352.64
    aniline 1257.44
    1,3-propanediol 1161.42
    bromobenzene 1138.62
    dibromomethane 1780.82
    1,1,2,2-tetrachloroethane 2959.92
    2-methyl-cyclohexyl acetate 290.25
    tetrabutyl urea 168.08
    diisobutyl methanol 129.02
    2-phenylethanol 546.15
    styrene 461.35
    dioctyl adipate 187.12
    dimethyl sulfate 492.78
    ethyl butyrate 390.65
    methyl lactate 411.93
    butyl lactate 274.18
    diethyl carbonate 276.64
    propanediol butyl ether 352.96
    triethyl orthoformate 246.82
    p-tert-butyltoluene 108.28
    methyl 4-tert-butylbenzoate 322.78
    morpholine 3282.58
    tert-butylamine 750.78
    n-dodecanol 53.13
    dimethoxymethane 1275.58
    ethylene carbonate 898.7
    cyrene 402.45
    2-ethoxyethyl acetate 559.15
    2-ethylhexyl acetate 517.92
    1,2,4-trichlorobenzene 898.45
    4-methylpyridine 2386.99
    dibutyl ether 147.84
    2,6-dimethyl-4-heptanol 129.02
    DEF 1445.53
    dimethyl isosorbide 576.49
    tetrachloroethylene 1666.47
    eugenol 368.96
    triacetin 326.22
    span 80 282.36
    1,4-butanediol 365.53
    1,1-dichloroethane 2201.45
    2-methyl-1-pentanol 731.1
    methyl formate 826.16
    2-methyl-1-butanol 1191.0
    n-decane 6.36
    butyronitrile 1351.84
    3,7-dimethyl-1-octanol 158.2
    1-chlorooctane 69.45
    1-chlorotetradecane 26.73
    n-nonane 4.96
    undecane 4.85
    tert-butylcyclohexane 30.78
    cyclooctane 12.16
    cyclopentanol 1048.22
    tetrahydropyran 2309.06
    tert-amyl methyl ether 604.98
    2,5,8-trioxanonane 616.62
    1-hexene 155.46
    2-isopropoxyethanol 656.36
    2,2,2-trifluoroethanol 376.97
    methyl butyrate 872.53

    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