Methyl 3-oxo-4-pentylidenecyclopentaneacetate

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  • Identifiers

    CAS number
    84824-80-6

    Molecular formula
    C13H20O3

    SMILES
    CCCC/C=C/1\CC(CC1=O)CC(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Floral 71.45%
    Green 70.81%
    Jasmin 64.47%
    Fruity 59.45%
    Sweet 45.34%
    Lactonic 42.75%
    Fresh 40.1%
    Herbal 38.63%
    Oily 38.59%
    Waxy 36.91%

     

    Flavor
    Floral 46.65%
    Herbal 41.9%
    Oily 34.24%
    Fresh 33.12%
    Jasmin 30.54%
    Spicy 28.6%
    Celery 24.71%
    Waxy 23.92%
    Fruity 23.77%
    Tropical 23.63%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.13 (weak base)

    Molecular weight
    224.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    305°C

    Flash point

    • 138.39 ˚C est.

  • Synonyms

    • EINECS 284-231-4
    • Methyl 3-oxo-4-pentylidenecyclopentaneacetate
    • 84824-80-6
    • RefChem:157523
    • 284-231-4
    • LYAXDZCODXLABU-IZZDOVSWSA-N
    • 84824-80-6

  • Applications

    Methyl 3-oxo-4-pentylidenecyclopentaneacetate (CAS 84824-80-6) is a fragrance chemistry intermediate used to help synthesize complex scent compounds; in practice it is often viewed as a building block or precursor for aroma systems based on the cyclopentane ring and may be incorporated in perfumery formulations and consumer cosmetics where fragrance performance is desired. It is also evaluated for use as a synthetic intermediate in the chemical manufacturing sector to prepare other fragrance components or odorant additives for household products and cleaners. Additionally, the compound may serve as an intermediate in polymer and plastics related applications where odor profiles are controlled in formulations, or as a component in coatings and inks requiring a fragrance signature, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1208.2
    methanol 1856.72
    isopropanol 979.11
    water 0.74
    ethyl acetate 1353.5
    n-propanol 938.04
    acetone 2725.48
    n-butanol 828.7
    acetonitrile 1737.82
    DMF 3001.7
    toluene 465.06
    isobutanol 751.93
    1,4-dioxane 1545.66
    methyl acetate 1071.72
    THF 2058.45
    2-butanone 1429.66
    n-pentanol 571.38
    sec-butanol 768.67
    n-hexane 21.32
    ethylene glycol 257.48
    NMP 2071.42
    cyclohexane 44.06
    DMSO 3071.19
    n-butyl acetate 602.46
    n-octanol 133.99
    chloroform 3745.28
    n-propyl acetate 713.66
    acetic acid 2099.23
    dichloromethane 3057.45
    cyclohexanone 1750.33
    propylene glycol 447.9
    isopropyl acetate 869.66
    DMAc 1853.36
    2-ethoxyethanol 960.97
    isopentanol 840.74
    n-heptane 5.56
    ethyl formate 733.67
    1,2-dichloroethane 1919.04
    n-hexanol 352.64
    2-methoxyethanol 1730.4
    isobutyl acetate 447.71
    tetrachloromethane 264.16
    n-pentyl acetate 326.91
    transcutol 3920.85
    n-heptanol 133.75
    ethylbenzene 227.91
    MIBK 733.99
    2-propoxyethanol 758.22
    tert-butanol 1217.44
    MTBE 950.61
    2-butoxyethanol 391.36
    propionic acid 1042.88
    o-xylene 281.45
    formic acid 720.63
    diethyl ether 870.16
    m-xylene 347.51
    p-xylene 272.83
    chlorobenzene 858.27
    dimethyl carbonate 498.98
    n-octane 3.24
    formamide 1373.94
    cyclopentanone 1990.84
    2-pentanone 1231.23
    anisole 639.52
    cyclopentyl methyl ether 899.18
    gamma-butyrolactone 2288.32
    1-methoxy-2-propanol 1314.28
    pyridine 1471.42
    3-pentanone 777.27
    furfural 1829.78
    n-dodecane 4.01
    diethylene glycol 689.97
    diisopropyl ether 208.15
    tert-amyl alcohol 865.98
    acetylacetone 1511.07
    n-hexadecane 4.98
    acetophenone 664.12
    methyl propionate 977.33
    isopentyl acetate 544.53
    trichloroethylene 4103.9
    n-nonanol 121.64
    cyclohexanol 738.11
    benzyl alcohol 600.23
    2-ethylhexanol 179.73
    isooctanol 127.42
    dipropyl ether 164.19
    1,2-dichlorobenzene 756.95
    ethyl lactate 321.99
    propylene carbonate 1149.36
    n-methylformamide 1468.98
    2-pentanol 529.8
    n-pentane 17.86
    1-propoxy-2-propanol 471.77
    1-methoxy-2-propyl acetate 685.71
    2-(2-methoxypropoxy) propanol 490.47
    mesitylene 181.05
    ε-caprolactone 1465.72
    p-cymene 95.4
    epichlorohydrin 2512.08
    1,1,1-trichloroethane 1540.63
    2-aminoethanol 598.91
    morpholine-4-carbaldehyde 1731.53
    sulfolane 2418.73
    2,2,4-trimethylpentane 22.8
    2-methyltetrahydrofuran 1448.21
    n-hexyl acetate 471.29
    isooctane 18.05
    2-(2-butoxyethoxy)ethanol 729.18
    sec-butyl acetate 506.38
    tert-butyl acetate 870.62
    decalin 33.62
    glycerin 659.43
    diglyme 1317.9
    acrylic acid 1005.12
    isopropyl myristate 141.27
    n-butyric acid 1418.44
    acetyl acetate 890.12
    di(2-ethylhexyl) phthalate 184.48
    ethyl propionate 552.55
    nitromethane 3379.05
    1,2-diethoxyethane 650.14
    benzonitrile 808.65
    trioctyl phosphate 109.25
    1-bromopropane 752.05
    gamma-valerolactone 2287.6
    n-decanol 82.55
    triethyl phosphate 173.17
    4-methyl-2-pentanol 309.61
    propionitrile 888.1
    vinylene carbonate 1048.35
    1,1,2-trichlorotrifluoroethane 1804.94
    DMS 540.31
    cumene 142.47
    2-octanol 94.8
    2-hexanone 687.28
    octyl acetate 186.15
    limonene 135.47
    1,2-dimethoxyethane 1342.71
    ethyl orthosilicate 163.22
    tributyl phosphate 169.3
    diacetone alcohol 953.02
    N,N-dimethylaniline 355.37
    acrylonitrile 1228.88
    aniline 877.94
    1,3-propanediol 891.26
    bromobenzene 862.52
    dibromomethane 1713.36
    1,1,2,2-tetrachloroethane 3094.08
    2-methyl-cyclohexyl acetate 307.29
    tetrabutyl urea 202.59
    diisobutyl methanol 111.37
    2-phenylethanol 393.92
    styrene 326.69
    dioctyl adipate 258.07
    dimethyl sulfate 848.88
    ethyl butyrate 353.8
    methyl lactate 536.05
    butyl lactate 324.39
    diethyl carbonate 264.08
    propanediol butyl ether 503.7
    triethyl orthoformate 236.49
    p-tert-butyltoluene 90.32
    methyl 4-tert-butylbenzoate 403.8
    morpholine 2076.12
    tert-butylamine 596.81
    n-dodecanol 57.25
    dimethoxymethane 1243.66
    ethylene carbonate 855.57
    cyrene 501.63
    2-ethoxyethyl acetate 588.55
    2-ethylhexyl acetate 379.17
    1,2,4-trichlorobenzene 989.01
    4-methylpyridine 1642.72
    dibutyl ether 179.24
    2,6-dimethyl-4-heptanol 111.37
    DEF 1291.91
    dimethyl isosorbide 715.5
    tetrachloroethylene 1651.91
    eugenol 411.43
    triacetin 579.19
    span 80 387.07
    1,4-butanediol 333.02
    1,1-dichloroethane 2085.67
    2-methyl-1-pentanol 538.52
    methyl formate 1016.4
    2-methyl-1-butanol 716.3
    n-decane 6.99
    butyronitrile 921.34
    3,7-dimethyl-1-octanol 173.64
    1-chlorooctane 72.96
    1-chlorotetradecane 25.43
    n-nonane 5.72
    undecane 5.07
    tert-butylcyclohexane 30.52
    cyclooctane 10.59
    cyclopentanol 754.38
    tetrahydropyran 1318.05
    tert-amyl methyl ether 554.26
    2,5,8-trioxanonane 790.02
    1-hexene 167.0
    2-isopropoxyethanol 632.42
    2,2,2-trifluoroethanol 669.46
    methyl butyrate 816.3

    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