2-Methyl-5-oxo-1-cyclopenten-1-yl isovalerate

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  • Identifiers

    CAS number
    68084-07-1

    Molecular formula
    C11H16O3

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 81.12%
    Caramellic 66.21%
    Sweet 42.24%
    Buttery 34.54%
    Herbal 32.22%
    Nutty 31.16%
    Creamy 30.88%
    Berry 30.62%
    Burnt 30.18%
    Mint 27.38%

     

    Flavor
    Fruity 66.53%
    Sweet 39.66%
    Caramel 36.23%
    Berry 29.19%
    Grape 25.2%
    Tobacco 24.74%
    Tropical 23.65%
    Toffee 22.22%
    Minty 22.11%
    Herbal 21.8%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    8.05 (weak base)

    Molecular weight
    196.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    294°C

    Flash point

    • 112.36 ˚C est.

  • Synonyms

    • Cyclotene isovalerate
    • 2-Methyl-5-oxo-1-cyclopenten-1-yl isovalerate
    • UNII-6TPI33095Q
    • 6TPI33095Q
    • EINECS 268-419-3
    • DTXSID3071068
    • Butanoic acid, 3-methyl-, 2-methyl-5-oxo-1-cyclopenten-1-yl ester
    • ISOVALERIC ACID, 2-METHYL-5-OXO-1-CYCLOPENTEN-1-YL ESTER
    • RefChem:88186
    • DTXCID4045501
    • 268-419-3
    • 68084-07-1
    • (2-methyl-5-oxocyclopenten-1-yl) 3-methylbutanoate
    • 2-METHYL-5-OXOCYCLOPENT-1-EN-1-YL 3-METHYLBUTANOATE
    • BMRCKURWGZUABP-UHFFFAOYSA-N
    • AKOS006271422
    • NS00036397
    • Q27265512
    • 68084-07-1

  • Applications

    2-Methyl-5-oxo-1-cyclopenten-1-yl isovalerate (CAS 68084-07-1) is primarily used as a fragrance ingredient in perfumery and consumer products, where it contributes distinctive green-to-fruity notes and can act as a potential fixative to improve fragrance longevity. In cosmetics and personal care formulations, it is employed as a scent additive to enhance product bouquet without providing therapeutic claims. It is also found in household cleaning products and air fresheners to impart specific aroma profiles. From an industrial perspective, it may serve as an intermediate or specialty aroma chemical in the synthesis and formulation of broader fragrance materials. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2083.12
    methanol 2307.44
    isopropanol 2003.49
    water 5.94
    ethyl acetate 1318.57
    n-propanol 1767.8
    acetone 2542.6
    n-butanol 1843.24
    acetonitrile 1588.3
    DMF 3308.48
    toluene 613.68
    isobutanol 1641.19
    1,4-dioxane 2083.36
    methyl acetate 1339.62
    THF 2508.91
    2-butanone 1809.42
    n-pentanol 1169.48
    sec-butanol 1994.26
    n-hexane 119.31
    ethylene glycol 432.6
    NMP 1967.33
    cyclohexane 161.87
    DMSO 1428.38
    n-butyl acetate 1019.33
    n-octanol 444.63
    chloroform 3682.55
    n-propyl acetate 768.1
    acetic acid 3009.14
    dichloromethane 2434.48
    cyclohexanone 2120.51
    propylene glycol 756.0
    isopropyl acetate 1059.93
    DMAc 2319.86
    2-ethoxyethanol 1205.84
    isopentanol 1891.31
    n-heptane 29.03
    ethyl formate 1190.2
    1,2-dichloroethane 1877.21
    n-hexanol 1106.64
    2-methoxyethanol 2314.53
    isobutyl acetate 543.74
    tetrachloromethane 386.08
    n-pentyl acetate 534.45
    transcutol 2505.09
    n-heptanol 409.53
    ethylbenzene 439.57
    MIBK 956.48
    2-propoxyethanol 1414.73
    tert-butanol 2182.62
    MTBE 1667.13
    2-butoxyethanol 768.47
    propionic acid 1327.59
    o-xylene 405.93
    formic acid 1087.94
    diethyl ether 1184.15
    m-xylene 446.74
    p-xylene 645.7
    chlorobenzene 1009.17
    dimethyl carbonate 476.38
    n-octane 21.23
    formamide 1438.57
    cyclopentanone 1875.96
    2-pentanone 1462.44
    anisole 855.98
    cyclopentyl methyl ether 1027.72
    gamma-butyrolactone 1870.24
    1-methoxy-2-propanol 1645.91
    pyridine 1722.38
    3-pentanone 894.18
    furfural 1836.12
    n-dodecane 20.72
    diethylene glycol 1054.92
    diisopropyl ether 358.27
    tert-amyl alcohol 1952.22
    acetylacetone 1423.71
    n-hexadecane 24.05
    acetophenone 822.84
    methyl propionate 898.79
    isopentyl acetate 967.42
    trichloroethylene 3667.57
    n-nonanol 361.73
    cyclohexanol 1443.37
    benzyl alcohol 890.91
    2-ethylhexanol 498.81
    isooctanol 338.64
    dipropyl ether 297.61
    1,2-dichlorobenzene 862.11
    ethyl lactate 395.76
    propylene carbonate 1366.51
    n-methylformamide 1631.38
    2-pentanol 1335.72
    n-pentane 106.68
    1-propoxy-2-propanol 830.77
    1-methoxy-2-propyl acetate 793.35
    2-(2-methoxypropoxy) propanol 601.98
    mesitylene 259.4
    ε-caprolactone 1804.08
    p-cymene 174.01
    epichlorohydrin 2311.6
    1,1,1-trichloroethane 1821.14
    2-aminoethanol 956.82
    morpholine-4-carbaldehyde 2004.77
    sulfolane 1602.72
    2,2,4-trimethylpentane 80.14
    2-methyltetrahydrofuran 1944.44
    n-hexyl acetate 880.67
    isooctane 56.23
    2-(2-butoxyethoxy)ethanol 892.55
    sec-butyl acetate 631.68
    tert-butyl acetate 983.06
    decalin 101.03
    glycerin 832.69
    diglyme 1441.71
    acrylic acid 1256.82
    isopropyl myristate 236.85
    n-butyric acid 2129.08
    acetyl acetate 974.87
    di(2-ethylhexyl) phthalate 248.55
    ethyl propionate 649.68
    nitromethane 3115.29
    1,2-diethoxyethane 740.6
    benzonitrile 992.71
    trioctyl phosphate 179.37
    1-bromopropane 1085.48
    gamma-valerolactone 2524.74
    n-decanol 241.29
    triethyl phosphate 222.17
    4-methyl-2-pentanol 711.28
    propionitrile 1155.28
    vinylene carbonate 1240.8
    1,1,2-trichlorotrifluoroethane 1881.24
    DMS 627.11
    cumene 290.84
    2-octanol 325.68
    2-hexanone 970.28
    octyl acetate 336.81
    limonene 248.65
    1,2-dimethoxyethane 1884.86
    ethyl orthosilicate 223.8
    tributyl phosphate 252.69
    diacetone alcohol 1173.51
    N,N-dimethylaniline 542.02
    acrylonitrile 1325.55
    aniline 984.34
    1,3-propanediol 1583.55
    bromobenzene 959.58
    dibromomethane 1663.0
    1,1,2,2-tetrachloroethane 3170.3
    2-methyl-cyclohexyl acetate 415.87
    tetrabutyl urea 300.31
    diisobutyl methanol 242.26
    2-phenylethanol 762.64
    styrene 540.65
    dioctyl adipate 311.8
    dimethyl sulfate 651.53
    ethyl butyrate 481.61
    methyl lactate 580.96
    butyl lactate 475.07
    diethyl carbonate 338.15
    propanediol butyl ether 812.25
    triethyl orthoformate 315.1
    p-tert-butyltoluene 164.9
    methyl 4-tert-butylbenzoate 488.33
    morpholine 2681.27
    tert-butylamine 1188.39
    n-dodecanol 167.82
    dimethoxymethane 1273.72
    ethylene carbonate 1139.75
    cyrene 546.48
    2-ethoxyethyl acetate 659.79
    2-ethylhexyl acetate 682.06
    1,2,4-trichlorobenzene 1022.66
    4-methylpyridine 2123.82
    dibutyl ether 397.43
    2,6-dimethyl-4-heptanol 242.26
    DEF 1619.74
    dimethyl isosorbide 787.08
    tetrachloroethylene 1897.43
    eugenol 567.95
    triacetin 570.1
    span 80 510.72
    1,4-butanediol 629.59
    1,1-dichloroethane 2247.68
    2-methyl-1-pentanol 1253.65
    methyl formate 1231.95
    2-methyl-1-butanol 1798.37
    n-decane 36.74
    butyronitrile 1440.35
    3,7-dimethyl-1-octanol 454.89
    1-chlorooctane 230.03
    1-chlorotetradecane 78.29
    n-nonane 33.59
    undecane 26.21
    tert-butylcyclohexane 91.1
    cyclooctane 42.48
    cyclopentanol 1274.66
    tetrahydropyran 2002.26
    tert-amyl methyl ether 1076.23
    2,5,8-trioxanonane 828.91
    1-hexene 577.94
    2-isopropoxyethanol 853.23
    2,2,2-trifluoroethanol 1011.94
    methyl butyrate 1031.7

    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