2-Butenoic acid, [1,1'-bicyclopentyl]-2-yl ester

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  • Identifiers

    CAS number
    68039-73-6

    Molecular formula
    C14H22O2

    SMILES
    CC=CC(=O)OC1CCCC1C2CCCC2

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 86.02%
    Floral 74.34%
    Green 55.74%
    Jasmin 49.28%
    Woody 47.53%
    Fresh 45.96%
    Herbal 45.95%
    Sweet 43.27%
    Tropical 39.57%
    Rose 38.56%

     

    Flavor
    Fruity 26.26%
    Fatty 20.37%
    Sweet 19.75%
    Herbal 19.72%
    Ethyl benzoate 19.48%
    Spicy 19.46%
    Cuminseed 19.21%
    Lovage 19.21%
    Leaves 19.13%
    Basil 18.82%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    7.2 (neutral)

    Molecular weight
    222.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    296°C

    Flash point

    • 125.26 ˚C est.

  • Synonyms

    • 68039-73-6
    • 2-Butenoic acid, [1,1'-bicyclopentyl]-2-yl ester
    • DTXSID80867451
    • (2-cyclopentylcyclopentyl) but-2-enoate
    • 2-Butenoic acid, (1,1'-bicyclopentyl)-2-yl ester
    • 2-Cyclopentylcyclopentyl crotonate
    • EINECS 268-280-9
    • DTXCID60815637
    • IBCFURUUOKXNFW-UHFFFAOYSA-N
    • NS00012016

  • Applications

    2-Butenoic acid, [1,1'-bicyclopentyl]-2-yl ester (CAS 68039-73-6) is an ester of crotonic acid with the bulky [1,1'-bicyclopentyl]-2-yl group; as a specialty intermediate, it is commonly considered for fragrance and flavor chemistry as a potential odorant or fixative, for cosmetics/personal care as a fragrance component, and as a polymer-related additive such as a plasticizer or resin modifier, with additional utility in coatings and inks and other industrial manufacturing applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5666.49
    methanol 5452.35
    isopropanol 6236.6
    water 0.37
    ethyl acetate 5915.84
    n-propanol 4955.82
    acetone 8240.15
    n-butanol 4851.87
    acetonitrile 5234.2
    DMF 5145.66
    toluene 2987.81
    isobutanol 4683.72
    1,4-dioxane 5978.26
    methyl acetate 3673.17
    THF 9447.47
    2-butanone 5242.52
    n-pentanol 2619.64
    sec-butanol 4739.01
    n-hexane 684.33
    ethylene glycol 420.28
    NMP 3232.46
    cyclohexane 1339.01
    DMSO 3836.37
    n-butyl acetate 3931.14
    n-octanol 958.01
    chloroform 11849.83
    n-propyl acetate 2937.43
    acetic acid 2998.33
    dichloromethane 10463.54
    cyclohexanone 7134.91
    propylene glycol 917.01
    isopropyl acetate 4767.13
    DMAc 2878.79
    2-ethoxyethanol 2302.03
    isopentanol 4652.62
    n-heptane 216.24
    ethyl formate 2788.47
    1,2-dichloroethane 7301.62
    n-hexanol 2828.63
    2-methoxyethanol 4075.39
    isobutyl acetate 2024.61
    tetrachloromethane 1639.13
    n-pentyl acetate 2009.38
    transcutol 6119.09
    n-heptanol 973.03
    ethylbenzene 1099.1
    MIBK 3523.56
    2-propoxyethanol 3474.82
    tert-butanol 5158.16
    MTBE 6464.76
    2-butoxyethanol 1587.91
    propionic acid 2519.67
    o-xylene 1174.12
    formic acid 644.85
    diethyl ether 6716.83
    m-xylene 1651.69
    p-xylene 1368.5
    chlorobenzene 3824.73
    dimethyl carbonate 1303.62
    n-octane 107.27
    formamide 1006.04
    cyclopentanone 6333.55
    2-pentanone 5835.5
    anisole 2021.17
    cyclopentyl methyl ether 5039.58
    gamma-butyrolactone 5685.76
    1-methoxy-2-propanol 3697.99
    pyridine 5850.74
    3-pentanone 3201.84
    furfural 3733.6
    n-dodecane 82.62
    diethylene glycol 1766.78
    diisopropyl ether 2129.67
    tert-amyl alcohol 3718.68
    acetylacetone 4265.98
    n-hexadecane 100.96
    acetophenone 1612.91
    methyl propionate 3276.35
    isopentyl acetate 3498.24
    trichloroethylene 10870.51
    n-nonanol 775.77
    cyclohexanol 4434.66
    benzyl alcohol 1562.39
    2-ethylhexanol 1340.99
    isooctanol 863.5
    dipropyl ether 1712.5
    1,2-dichlorobenzene 2673.15
    ethyl lactate 837.62
    propylene carbonate 3607.93
    n-methylformamide 2665.25
    2-pentanol 4039.31
    n-pentane 714.42
    1-propoxy-2-propanol 2396.7
    1-methoxy-2-propyl acetate 2638.11
    2-(2-methoxypropoxy) propanol 1164.84
    mesitylene 988.87
    ε-caprolactone 5207.52
    p-cymene 503.24
    epichlorohydrin 7290.18
    1,1,1-trichloroethane 6411.14
    2-aminoethanol 1336.78
    morpholine-4-carbaldehyde 3207.78
    sulfolane 4503.66
    2,2,4-trimethylpentane 277.31
    2-methyltetrahydrofuran 7756.71
    n-hexyl acetate 2563.3
    isooctane 285.76
    2-(2-butoxyethoxy)ethanol 1789.66
    sec-butyl acetate 2183.42
    tert-butyl acetate 3679.24
    decalin 400.02
    glycerin 928.9
    diglyme 3178.4
    acrylic acid 1715.95
    isopropyl myristate 748.63
    n-butyric acid 5558.17
    acetyl acetate 2739.64
    di(2-ethylhexyl) phthalate 576.73
    ethyl propionate 2235.68
    nitromethane 4312.98
    1,2-diethoxyethane 2976.97
    benzonitrile 2717.43
    trioctyl phosphate 440.47
    1-bromopropane 5674.47
    gamma-valerolactone 5968.73
    n-decanol 509.26
    triethyl phosphate 541.66
    4-methyl-2-pentanol 1965.23
    propionitrile 4387.97
    vinylene carbonate 2962.76
    1,1,2-trichlorotrifluoroethane 3155.33
    DMS 1539.19
    cumene 671.04
    2-octanol 769.04
    2-hexanone 2959.23
    octyl acetate 916.63
    limonene 868.68
    1,2-dimethoxyethane 4143.61
    ethyl orthosilicate 568.79
    tributyl phosphate 590.91
    diacetone alcohol 2608.69
    N,N-dimethylaniline 1080.83
    acrylonitrile 3979.11
    aniline 2913.81
    1,3-propanediol 2368.0
    bromobenzene 4486.87
    dibromomethane 7545.29
    1,1,2,2-tetrachloroethane 8314.45
    2-methyl-cyclohexyl acetate 1148.34
    tetrabutyl urea 673.48
    diisobutyl methanol 746.03
    2-phenylethanol 1591.41
    styrene 1674.7
    dioctyl adipate 865.71
    dimethyl sulfate 1304.35
    ethyl butyrate 1847.38
    methyl lactate 1192.46
    butyl lactate 1142.13
    diethyl carbonate 1026.27
    propanediol butyl ether 1380.81
    triethyl orthoformate 1046.7
    p-tert-butyltoluene 476.39
    methyl 4-tert-butylbenzoate 1124.78
    morpholine 7267.59
    tert-butylamine 3489.68
    n-dodecanol 372.86
    dimethoxymethane 3807.26
    ethylene carbonate 3011.47
    cyrene 883.03
    2-ethoxyethyl acetate 2140.69
    2-ethylhexyl acetate 2330.56
    1,2,4-trichlorobenzene 2878.36
    4-methylpyridine 5888.81
    dibutyl ether 1611.7
    2,6-dimethyl-4-heptanol 746.03
    DEF 4188.26
    dimethyl isosorbide 1724.36
    tetrachloroethylene 4972.11
    eugenol 1044.58
    triacetin 1442.47
    span 80 1089.19
    1,4-butanediol 855.86
    1,1-dichloroethane 9106.32
    2-methyl-1-pentanol 2406.99
    methyl formate 1893.73
    2-methyl-1-butanol 4028.38
    n-decane 153.21
    butyronitrile 6015.57
    3,7-dimethyl-1-octanol 1055.22
    1-chlorooctane 801.54
    1-chlorotetradecane 266.26
    n-nonane 153.53
    undecane 105.99
    tert-butylcyclohexane 338.18
    cyclooctane 330.33
    cyclopentanol 4037.06
    tetrahydropyran 9218.88
    tert-amyl methyl ether 3157.24
    2,5,8-trioxanonane 1755.72
    1-hexene 2464.97
    2-isopropoxyethanol 1890.54
    2,2,2-trifluoroethanol 864.88
    methyl butyrate 3327.51

    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