rel-Methyl (1S,2R)-3-oxo-2-pentylcyclopentanecarboxylate

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  • Identifiers

    CAS number
    1271488-66-4

    Molecular formula
    C12H20O3

    SMILES
    CCCCC[C@@H]1[C@H](CCC1=O)C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Floral 89.96%
    Green 82.87%
    Jasmin 78.23%
    Fresh 53.49%
    Herbal 51.1%
    Oily 45.53%
    Lactonic 40.41%
    Fruity 40.3%
    Sweet 37.47%
    Muguet 37.13%

     

    Flavor
    Oily 46.16%
    Floral 44.79%
    Waxy 43.31%
    Green 42.2%
    Herbal 33.03%
    Fresh 32.71%
    Fruity 30.58%
    Tropical 30.22%
    Fatty 29.35%
    Jasmin 28.97%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.89 (neutral)

    Molecular weight
    212.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    289°C

    Flash point

    • 125.41 ˚C est.

  • Synonyms

    • DTXSID70893683
    • Methyl (1S,2R)-3-oxo-2-pentylcyclopentane-1-carboxylate
    • rel-Methyl (1S,2R)-3-oxo-2-pentylcyclopentanecarboxylate
    • 1271488-66-4
    • 1271488-66-4

  • Applications

    rel-Methyl (1S,2R)-3-oxo-2-pentylcyclopentanecarboxylate (CAS 1271488-66-4) is primarily used as a chiral building block in chemical synthesis, serving as an intermediate for pharmaceutical compounds. It is also evaluated as an intermediate for agrochemical synthesis and other fine chemicals. In the field of polymers and plastics, it can act as a building block for functional monomers or specialized structural motifs. Additionally, potential applications in fragrance, flavor, and cosmetics/personal care formulations may be explored when used as an aroma-related intermediate, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3736.2
    methanol 6456.08
    isopropanol 2945.85
    water 2.16
    ethyl acetate 4841.52
    n-propanol 2587.62
    acetone 5267.29
    n-butanol 2206.1
    acetonitrile 5105.69
    DMF 5122.54
    toluene 1107.63
    isobutanol 1975.1
    1,4-dioxane 3573.93
    methyl acetate 3264.67
    THF 3527.96
    2-butanone 3609.99
    n-pentanol 1218.6
    sec-butanol 2040.23
    n-hexane 25.18
    ethylene glycol 454.55
    NMP 2684.39
    cyclohexane 77.99
    DMSO 3592.04
    n-butyl acetate 1881.7
    n-octanol 246.81
    chloroform 6911.76
    n-propyl acetate 1993.27
    acetic acid 4024.37
    dichloromethane 6162.08
    cyclohexanone 3904.07
    propylene glycol 606.66
    isopropyl acetate 2964.64
    DMAc 3119.16
    2-ethoxyethanol 2311.44
    isopentanol 2109.08
    n-heptane 7.84
    ethyl formate 2863.94
    1,2-dichloroethane 4066.25
    n-hexanol 787.02
    2-methoxyethanol 4073.35
    isobutyl acetate 1164.49
    tetrachloromethane 705.22
    n-pentyl acetate 854.53
    transcutol 5173.39
    n-heptanol 283.2
    ethylbenzene 465.39
    MIBK 1554.13
    2-propoxyethanol 1786.67
    tert-butanol 2937.8
    MTBE 2664.95
    2-butoxyethanol 860.08
    propionic acid 2197.82
    o-xylene 580.35
    formic acid 1558.89
    diethyl ether 2166.48
    m-xylene 646.96
    p-xylene 647.24
    chlorobenzene 1926.3
    dimethyl carbonate 936.94
    n-octane 6.03
    formamide 2637.97
    cyclopentanone 3799.75
    2-pentanone 2852.84
    anisole 1276.68
    cyclopentyl methyl ether 1678.62
    gamma-butyrolactone 4755.73
    1-methoxy-2-propanol 2555.85
    pyridine 3870.95
    3-pentanone 1684.67
    furfural 3787.2
    n-dodecane 8.05
    diethylene glycol 1297.83
    diisopropyl ether 449.2
    tert-amyl alcohol 1988.52
    acetylacetone 3129.02
    n-hexadecane 9.97
    acetophenone 1281.5
    methyl propionate 2334.79
    isopentyl acetate 1630.36
    trichloroethylene 7927.65
    n-nonanol 217.19
    cyclohexanol 1563.68
    benzyl alcohol 1208.61
    2-ethylhexanol 382.14
    isooctanol 254.64
    dipropyl ether 298.71
    1,2-dichlorobenzene 1537.01
    ethyl lactate 566.82
    propylene carbonate 2594.68
    n-methylformamide 3442.91
    2-pentanol 1261.15
    n-pentane 27.06
    1-propoxy-2-propanol 1056.66
    1-methoxy-2-propyl acetate 1464.24
    2-(2-methoxypropoxy) propanol 656.09
    mesitylene 332.25
    ε-caprolactone 3533.6
    p-cymene 189.18
    epichlorohydrin 4973.02
    1,1,1-trichloroethane 3713.03
    2-aminoethanol 1204.59
    morpholine-4-carbaldehyde 2985.65
    sulfolane 3374.18
    2,2,4-trimethylpentane 39.5
    2-methyltetrahydrofuran 2940.86
    n-hexyl acetate 980.7
    isooctane 30.25
    2-(2-butoxyethoxy)ethanol 1017.61
    sec-butyl acetate 1401.84
    tert-butyl acetate 2022.5
    decalin 61.51
    glycerin 853.07
    diglyme 2142.28
    acrylic acid 1759.64
    isopropyl myristate 242.65
    n-butyric acid 4133.36
    acetyl acetate 2421.11
    di(2-ethylhexyl) phthalate 287.1
    ethyl propionate 1515.41
    nitromethane 6983.59
    1,2-diethoxyethane 1382.38
    benzonitrile 1970.6
    trioctyl phosphate 168.39
    1-bromopropane 1569.6
    gamma-valerolactone 4844.92
    n-decanol 143.95
    triethyl phosphate 307.53
    4-methyl-2-pentanol 619.8
    propionitrile 2795.72
    vinylene carbonate 2383.61
    1,1,2-trichlorotrifluoroethane 3050.06
    DMS 989.42
    cumene 281.62
    2-octanol 207.28
    2-hexanone 1441.46
    octyl acetate 321.93
    limonene 261.77
    1,2-dimethoxyethane 3110.84
    ethyl orthosilicate 298.68
    tributyl phosphate 269.57
    diacetone alcohol 1839.05
    N,N-dimethylaniline 622.34
    acrylonitrile 3497.92
    aniline 1804.0
    1,3-propanediol 2141.62
    bromobenzene 2039.94
    dibromomethane 3398.66
    1,1,2,2-tetrachloroethane 5645.13
    2-methyl-cyclohexyl acetate 537.76
    tetrabutyl urea 297.07
    diisobutyl methanol 226.85
    2-phenylethanol 836.7
    styrene 744.41
    dioctyl adipate 376.23
    dimethyl sulfate 1234.92
    ethyl butyrate 893.85
    methyl lactate 875.18
    butyl lactate 608.55
    diethyl carbonate 590.75
    propanediol butyl ether 727.76
    triethyl orthoformate 501.74
    p-tert-butyltoluene 182.03
    methyl 4-tert-butylbenzoate 627.69
    morpholine 4601.22
    tert-butylamine 1372.82
    n-dodecanol 100.2
    dimethoxymethane 2340.97
    ethylene carbonate 2208.31
    cyrene 655.33
    2-ethoxyethyl acetate 1377.15
    2-ethylhexyl acetate 1062.67
    1,2,4-trichlorobenzene 1766.09
    4-methylpyridine 4161.03
    dibutyl ether 354.04
    2,6-dimethyl-4-heptanol 226.85
    DEF 3108.97
    dimethyl isosorbide 1056.42
    tetrachloroethylene 3484.27
    eugenol 662.16
    triacetin 856.08
    span 80 514.89
    1,4-butanediol 688.33
    1,1-dichloroethane 4726.18
    2-methyl-1-pentanol 1178.68
    methyl formate 2421.35
    2-methyl-1-butanol 1793.46
    n-decane 13.89
    butyronitrile 2919.26
    3,7-dimethyl-1-octanol 330.35
    1-chlorooctane 142.44
    1-chlorotetradecane 47.8
    n-nonane 11.3
    undecane 10.08
    tert-butylcyclohexane 53.11
    cyclooctane 17.39
    cyclopentanol 1597.2
    tetrahydropyran 3092.75
    tert-amyl methyl ether 1273.45
    2,5,8-trioxanonane 1099.05
    1-hexene 276.55
    2-isopropoxyethanol 1442.96
    2,2,2-trifluoroethanol 1408.42
    methyl butyrate 2318.65

    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