Methyl [(1S,2R)-2-hexylcyclopropyl]acetate

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  • Identifiers

    CAS number
    64142-31-0

    Molecular formula
    C12H22O2

    SMILES
    CCCCCC[C@@H]1C[C@H]1CC(=O)OC

  • Odor profile

    Fragrance
    Fruity 65.78%
    Waxy 61.52%
    Fatty 61.03%
    Oily 55.77%
    Floral 53.23%
    Green 49.45%
    Sweet 39.45%
    Peach 34.5%
    Rose 32.89%
    Herbal 32.72%

     

    Flavor
    Waxy 58.08%
    Oily 47.63%
    Fruity 45.16%
    Fatty 36.87%
    Mild 32.26%
    Soapy 31.37%
    Sweet 31.21%
    Creamy 31.03%
    Floral 29.32%
    Tropical 24.6%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    8.3 (weak base)

    Molecular weight
    198.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    252°C

    Flash point

    • 95.57 ˚C est.

  • Synonyms

    • 64142-31-0
    • Methyl [(1S,2R)-2-hexylcyclopropyl]acetate
    • DTXSID70802937

  • Applications

    Methyl [(1S,2R)-2-hexylcyclopropyl]acetate (CAS 64142-31-0) is a stereodefined cyclopropyl ester used primarily as a fragrance ingredient/modifier in fine fragrance, personal care, and home care formulations due to its moderate volatility, formulation robustness across aqueous/ethanolic systems, and ability to add distinctive olfactory facets; it also serves as an enantiomerically pure intermediate for stereoselective synthesis in pharmaceuticals, agrochemicals, and pheromone/semiochemical programs, as an analytical reference in GC/LC–MS and structure–odor relationship studies, and as a strained cyclopropyl scaffold for mechanistic investigations (ester hydrolysis, ring-opening, selective reductions) and for designing controlled-release or delivery systems in coatings and polymers; in practice, users assess matrix compatibility and encapsulation/release performance, apply trace-level dosing in flavor applications where legally permitted, comply with IFRA/GHS and local regulations, and store sealed in cool, dry conditions to limit oxidation and hydrolysis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6786.99
    methanol 5867.32
    isopropanol 5514.57
    water 0.07
    ethyl acetate 5782.41
    n-propanol 4679.2
    acetone 7225.74
    n-butanol 3820.9
    acetonitrile 4754.48
    DMF 3352.57
    toluene 1022.25
    isobutanol 3120.34
    1,4-dioxane 5778.86
    methyl acetate 3642.46
    THF 7489.33
    2-butanone 5148.27
    n-pentanol 2131.99
    sec-butanol 3411.97
    n-hexane 133.78
    ethylene glycol 485.8
    NMP 1404.67
    cyclohexane 277.85
    DMSO 3903.52
    n-butyl acetate 2315.21
    n-octanol 318.61
    chloroform 6500.29
    n-propyl acetate 2653.23
    acetic acid 2899.82
    dichloromethane 5876.41
    cyclohexanone 4375.39
    propylene glycol 1145.02
    isopropyl acetate 3404.66
    DMAc 1868.62
    2-ethoxyethanol 3417.01
    isopentanol 3000.0
    n-heptane 40.32
    ethyl formate 2038.95
    1,2-dichloroethane 4353.59
    n-hexanol 1440.02
    2-methoxyethanol 5842.09
    isobutyl acetate 1478.27
    tetrachloromethane 590.46
    n-pentyl acetate 843.79
    transcutol 7017.9
    n-heptanol 377.9
    ethylbenzene 440.15
    MIBK 2135.58
    2-propoxyethanol 3101.17
    tert-butanol 4771.65
    MTBE 4804.45
    2-butoxyethanol 1111.59
    propionic acid 2014.21
    o-xylene 422.88
    formic acid 611.19
    diethyl ether 5340.3
    m-xylene 537.01
    p-xylene 534.66
    chlorobenzene 1363.26
    dimethyl carbonate 595.63
    n-octane 16.33
    formamide 1158.02
    cyclopentanone 3830.89
    2-pentanone 4421.9
    anisole 1242.97
    cyclopentyl methyl ether 2618.29
    gamma-butyrolactone 3562.69
    1-methoxy-2-propanol 4092.39
    pyridine 3999.56
    3-pentanone 1930.2
    furfural 2472.94
    n-dodecane 14.08
    diethylene glycol 1901.3
    diisopropyl ether 928.84
    tert-amyl alcohol 2666.08
    acetylacetone 3606.24
    n-hexadecane 17.39
    acetophenone 949.07
    methyl propionate 2610.67
    isopentyl acetate 1944.71
    trichloroethylene 5945.12
    n-nonanol 279.45
    cyclohexanol 2329.33
    benzyl alcohol 1123.51
    2-ethylhexanol 601.81
    isooctanol 333.13
    dipropyl ether 897.89
    1,2-dichlorobenzene 1017.69
    ethyl lactate 671.68
    propylene carbonate 1744.65
    n-methylformamide 2058.43
    2-pentanol 2229.59
    n-pentane 127.87
    1-propoxy-2-propanol 1827.86
    1-methoxy-2-propyl acetate 2104.47
    2-(2-methoxypropoxy) propanol 863.74
    mesitylene 317.51
    ε-caprolactone 3344.2
    p-cymene 189.2
    epichlorohydrin 5529.17
    1,1,1-trichloroethane 3103.33
    2-aminoethanol 1588.14
    morpholine-4-carbaldehyde 2540.54
    sulfolane 2502.48
    2,2,4-trimethylpentane 72.55
    2-methyltetrahydrofuran 5412.11
    n-hexyl acetate 1027.38
    isooctane 68.9
    2-(2-butoxyethoxy)ethanol 1436.19
    sec-butyl acetate 1749.65
    tert-butyl acetate 2627.26
    decalin 101.02
    glycerin 1057.57
    diglyme 2778.25
    acrylic acid 1219.41
    isopropyl myristate 309.1
    n-butyric acid 3976.43
    acetyl acetate 1904.29
    di(2-ethylhexyl) phthalate 272.98
    ethyl propionate 1843.29
    nitromethane 4555.02
    1,2-diethoxyethane 2430.96
    benzonitrile 1332.12
    trioctyl phosphate 175.07
    1-bromopropane 2684.82
    gamma-valerolactone 5034.43
    n-decanol 187.88
    triethyl phosphate 332.36
    4-methyl-2-pentanol 1004.46
    propionitrile 3424.69
    vinylene carbonate 1444.41
    1,1,2-trichlorotrifluoroethane 2735.11
    DMS 902.44
    cumene 259.25
    2-octanol 248.99
    2-hexanone 2405.78
    octyl acetate 361.83
    limonene 305.56
    1,2-dimethoxyethane 4997.03
    ethyl orthosilicate 343.21
    tributyl phosphate 264.2
    diacetone alcohol 2199.17
    N,N-dimethylaniline 533.94
    acrylonitrile 3018.38
    aniline 1537.37
    1,3-propanediol 2664.24
    bromobenzene 1424.57
    dibromomethane 3820.69
    1,1,2,2-tetrachloroethane 4625.55
    2-methyl-cyclohexyl acetate 662.96
    tetrabutyl urea 285.67
    diisobutyl methanol 364.65
    2-phenylethanol 927.06
    styrene 687.4
    dioctyl adipate 439.55
    dimethyl sulfate 662.45
    ethyl butyrate 1211.88
    methyl lactate 898.31
    butyl lactate 616.08
    diethyl carbonate 658.83
    propanediol butyl ether 935.34
    triethyl orthoformate 688.72
    p-tert-butyltoluene 186.06
    methyl 4-tert-butylbenzoate 529.65
    morpholine 8536.11
    tert-butylamine 2350.41
    n-dodecanol 134.15
    dimethoxymethane 3003.94
    ethylene carbonate 1490.76
    cyrene 635.52
    2-ethoxyethyl acetate 1540.39
    2-ethylhexyl acetate 1221.45
    1,2,4-trichlorobenzene 1230.71
    4-methylpyridine 3314.63
    dibutyl ether 686.45
    2,6-dimethyl-4-heptanol 364.65
    DEF 2852.59
    dimethyl isosorbide 1132.02
    tetrachloroethylene 2625.18
    eugenol 569.09
    triacetin 844.43
    span 80 691.66
    1,4-butanediol 804.28
    1,1-dichloroethane 4777.67
    2-methyl-1-pentanol 1566.36
    methyl formate 1155.11
    2-methyl-1-butanol 2358.85
    n-decane 26.57
    butyronitrile 3597.04
    3,7-dimethyl-1-octanol 451.56
    1-chlorooctane 203.85
    1-chlorotetradecane 64.63
    n-nonane 24.12
    undecane 18.33
    tert-butylcyclohexane 93.7
    cyclooctane 52.04
    cyclopentanol 2286.67
    tetrahydropyran 6853.25
    tert-amyl methyl ether 1954.6
    2,5,8-trioxanonane 1421.33
    1-hexene 982.46
    2-isopropoxyethanol 2174.89
    2,2,2-trifluoroethanol 575.92
    methyl butyrate 2662.07

    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

Botanical

Name CAS Botanical Proportion
Cascarilla 2 8007-06-5 Croton eluteria Bennett, fam. Euphorbiaceae 0.05%