Methyl hexyl cyclopentanone carboxylate

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  • Identifiers

    CAS number
    37172-53-5

    Molecular formula
    C13H22O3

    SMILES
    CCCCCCC1C(CCC1=O)C(=O)OC

  • Odor profile

    Fragrance
    Floral 89.82%
    Green 83.34%
    Jasmin 79.84%
    Fresh 55.11%
    Herbal 50.79%
    Oily 49.26%
    Fruity 46.54%
    Lactonic 43.46%
    Waxy 40.51%
    Sweet 39.47%

     

    Flavor
    Oily 48.77%
    Waxy 48.53%
    Floral 44.95%
    Green 43.08%
    Fresh 33.49%
    Herbal 32.8%
    Fruity 32.49%
    Fatty 32.12%
    Jasmin 30.0%
    Tropical 29.27%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.85 (neutral)

    Molecular weight
    226.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    305°C

    Flash point

    • 131.64 ˚C est.

  • Synonyms

    • 37172-53-5
    • Methyl 2-hexyl-3-oxocyclopentanecarboxylate
    • Dihydrojasmonate
    • methyl 2-hexyl-3-oxocyclopentane-1-carboxylate
    • 2JE1P6GLJF
    • Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester
    • 2-HEXYL-3-OXO-CYCLOPENTANECARBOXYLIC ACID, METHYL ESTER
    • PFW DIHYDRO ISOJASMONATE
    • DTXSID5052048
    • METHYL HEXYL CYCLOPENTANONE CARBOXYLATE
    • Dihydro isojasmonate
    • UNII-2JE1P6GLJF
    • EINECS 253-379-1
    • 2-n-Hexy-3-methoxycarbonylcyclopentanone
    • SCHEMBL114297
    • 2-Hexyl-3-oxo-cyclopentanecarboxylic acid,methyl ester
    • 2-Hexyl-3-oxocyclopentanecarboxylic acid, methyl ester
    • DTXCID0030615
    • Methyl (2-amyl-3-oxocyclopentyl)acetate
    • NS00002696
    • methyl 2-n-hexyl-3-oxo-cyclopentanecarboxylate
    • METHYL HEXYL CYCLOPENTANONE CARBOXYLATE [INCI]
    • Q27254824
    • 253-379-1

  • Applications

    Methyl hexyl cyclopentanone carboxylate is primarily employed as a fragrance ingredient and fixative in perfumery and cosmetics/personal care products; it can function as a solvent or processing aid in coatings, inks, and adhesives; it is evaluated for use in household products such as air fresheners and cleaners as a fragrance component; in industrial manufacturing, it may serve as an intermediate or carrier in fragrance formulations and as a fragrance additive or processing aid for polymers and plastics. CAS 37172-53-5.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4829.05
    methanol 7702.07
    isopropanol 4041.59
    water 1.0
    ethyl acetate 7160.08
    n-propanol 3378.63
    acetone 7661.96
    n-butanol 2843.75
    acetonitrile 7543.83
    DMF 6450.18
    toluene 1350.69
    isobutanol 2559.87
    1,4-dioxane 4571.21
    methyl acetate 4660.48
    THF 4827.99
    2-butanone 5144.31
    n-pentanol 1511.05
    sec-butanol 2587.76
    n-hexane 32.83
    ethylene glycol 417.59
    NMP 3013.09
    cyclohexane 103.25
    DMSO 4479.66
    n-butyl acetate 2626.79
    n-octanol 309.11
    chloroform 7864.52
    n-propyl acetate 2995.2
    acetic acid 4245.52
    dichloromethane 7531.48
    cyclohexanone 5228.59
    propylene glycol 639.5
    isopropyl acetate 4381.49
    DMAc 3893.78
    2-ethoxyethanol 2918.42
    isopentanol 2699.69
    n-heptane 10.73
    ethyl formate 3538.43
    1,2-dichloroethane 5194.02
    n-hexanol 938.24
    2-methoxyethanol 5458.65
    isobutyl acetate 1636.59
    tetrachloromethane 792.18
    n-pentyl acetate 1190.12
    transcutol 6440.45
    n-heptanol 353.94
    ethylbenzene 541.36
    MIBK 2218.32
    2-propoxyethanol 2274.74
    tert-butanol 3884.95
    MTBE 4003.46
    2-butoxyethanol 1089.08
    propionic acid 2550.37
    o-xylene 669.52
    formic acid 1339.19
    diethyl ether 3330.45
    m-xylene 768.32
    p-xylene 751.5
    chlorobenzene 2232.39
    dimethyl carbonate 1196.28
    n-octane 8.63
    formamide 2576.85
    cyclopentanone 4970.46
    2-pentanone 4198.23
    anisole 1602.92
    cyclopentyl methyl ether 2301.97
    gamma-butyrolactone 5946.86
    1-methoxy-2-propanol 3467.89
    pyridine 4702.55
    3-pentanone 2374.64
    furfural 4239.73
    n-dodecane 10.89
    diethylene glycol 1509.28
    diisopropyl ether 662.13
    tert-amyl alcohol 2510.79
    acetylacetone 4387.69
    n-hexadecane 13.67
    acetophenone 1513.96
    methyl propionate 3441.27
    isopentyl acetate 2261.24
    trichloroethylene 9289.95
    n-nonanol 270.59
    cyclohexanol 1962.74
    benzyl alcohol 1363.87
    2-ethylhexanol 473.21
    isooctanol 320.28
    dipropyl ether 453.38
    1,2-dichlorobenzene 1748.47
    ethyl lactate 728.41
    propylene carbonate 3111.07
    n-methylformamide 4094.6
    2-pentanol 1654.09
    n-pentane 33.71
    1-propoxy-2-propanol 1424.54
    1-methoxy-2-propyl acetate 2047.39
    2-(2-methoxypropoxy) propanol 812.04
    mesitylene 409.5
    ε-caprolactone 4522.47
    p-cymene 229.81
    epichlorohydrin 6435.54
    1,1,1-trichloroethane 4630.18
    2-aminoethanol 1273.06
    morpholine-4-carbaldehyde 3551.54
    sulfolane 3988.35
    2,2,4-trimethylpentane 47.11
    2-methyltetrahydrofuran 4077.72
    n-hexyl acetate 1329.78
    isooctane 37.79
    2-(2-butoxyethoxy)ethanol 1273.88
    sec-butyl acetate 1984.55
    tert-butyl acetate 3006.17
    decalin 77.19
    glycerin 863.63
    diglyme 2757.57
    acrylic acid 1821.57
    isopropyl myristate 333.09
    n-butyric acid 5216.17
    acetyl acetate 3288.22
    di(2-ethylhexyl) phthalate 344.8
    ethyl propionate 2214.21
    nitromethane 8667.25
    1,2-diethoxyethane 2073.94
    benzonitrile 2237.31
    trioctyl phosphate 209.32
    1-bromopropane 2101.6
    gamma-valerolactone 6274.31
    n-decanol 180.38
    triethyl phosphate 390.23
    4-methyl-2-pentanol 807.79
    propionitrile 3831.1
    vinylene carbonate 2771.16
    1,1,2-trichlorotrifluoroethane 3408.92
    DMS 1271.88
    cumene 322.85
    2-octanol 258.12
    2-hexanone 1979.97
    octyl acetate 430.34
    limonene 327.71
    1,2-dimethoxyethane 4173.72
    ethyl orthosilicate 385.35
    tributyl phosphate 338.23
    diacetone alcohol 2478.56
    N,N-dimethylaniline 720.35
    acrylonitrile 4496.01
    aniline 2039.38
    1,3-propanediol 2550.01
    bromobenzene 2387.54
    dibromomethane 4185.49
    1,1,2,2-tetrachloroethane 6647.16
    2-methyl-cyclohexyl acetate 699.95
    tetrabutyl urea 364.71
    diisobutyl methanol 285.96
    2-phenylethanol 968.55
    styrene 878.3
    dioctyl adipate 489.72
    dimethyl sulfate 1494.48
    ethyl butyrate 1282.27
    methyl lactate 1106.65
    butyl lactate 807.04
    diethyl carbonate 782.37
    propanediol butyl ether 854.91
    triethyl orthoformate 673.09
    p-tert-butyltoluene 220.87
    methyl 4-tert-butylbenzoate 772.56
    morpholine 6293.71
    tert-butylamine 1761.94
    n-dodecanol 128.15
    dimethoxymethane 3301.19
    ethylene carbonate 2666.88
    cyrene 744.93
    2-ethoxyethyl acetate 1927.22
    2-ethylhexyl acetate 1463.27
    1,2,4-trichlorobenzene 1994.89
    4-methylpyridine 5077.17
    dibutyl ether 520.94
    2,6-dimethyl-4-heptanol 285.96
    DEF 4231.62
    dimethyl isosorbide 1323.55
    tetrachloroethylene 3975.53
    eugenol 783.42
    triacetin 1119.83
    span 80 623.47
    1,4-butanediol 750.77
    1,1-dichloroethane 6032.87
    2-methyl-1-pentanol 1417.68
    methyl formate 2712.5
    2-methyl-1-butanol 2207.78
    n-decane 19.02
    butyronitrile 4105.77
    3,7-dimethyl-1-octanol 417.76
    1-chlorooctane 190.04
    1-chlorotetradecane 65.4
    n-nonane 15.62
    undecane 13.61
    tert-butylcyclohexane 65.71
    cyclooctane 21.91
    cyclopentanol 1992.6
    tetrahydropyran 4396.87
    tert-amyl methyl ether 1776.85
    2,5,8-trioxanonane 1387.15
    1-hexene 368.1
    2-isopropoxyethanol 1876.69
    2,2,2-trifluoroethanol 1425.5
    methyl butyrate 3281.02

    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