3-Cyclopentene-1-acetic acid, 2,2,3-trimethyl-, ethyl ester

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  • Identifiers

    CAS number
    81907-73-5

    Molecular formula
    C12H20O2

    SMILES
    CCOC(=O)CC1CC=C(C1(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 84.66%
    Woody 74.38%
    Herbal 59.94%
    Floral 56.29%
    Sweet 52.27%
    Berry 49.45%
    Spicy 44.04%
    Balsamic 38.59%
    Rose 38.43%
    Dry 34.41%

     

    Flavor
    Woody 58.14%
    Herbal 45.39%
    Sweet 39.99%
    Fruity 37.94%
    Camphor 35.55%
    Pine 33.55%
    Fruit 32.67%
    Tropical 31.9%
    Balsam 31.69%
    Bitter 31.47%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    8.06 (weak base)

    Molecular weight
    196.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    229°C

    Flash point

    • 103.03 ˚C est.

  • Synonyms

    • 81907-73-5
    • 3-Cyclopentene-1-acetic acid, 2,2,3-trimethyl-, ethyl ester
    • DTXSID90888591
    • RefChem:500838
    • DTXCID001027867
    • SCHEMBL9637232
    • 2,2,3-Trimethyl-3-cyclopentene-1-acetic acid ethyl ester
    • Ethyl (2,2,3-trimethylcyclopent-3-en-1-yl)acetate
    • 81907-73-5

  • Applications

    3-Cyclopentene-1-acetic acid, 2,2,3-trimethyl-, ethyl ester (CAS 81907-73-5) is typically used as an organic synthesis intermediate and building block for specialty chemicals; in industrial manufacturing it can serve as a precursor for pharmaceuticals, agrochemicals, and fragrance or flavor materials. It may function as a monomer or comonomer or reactive intermediate in specialty polymers and polyesters used in coatings and packaging resins. The ester group and the olefin enable participation in crosslinking or copolymerization in coatings, inks, and adhesives formulations. It may also be evaluated as a fragrance ingredient or odorant precursor in perfumery or flavor applications, and in process chemistry it can act as a synthetic precursor for advanced intermediates in research and development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 885.06
    methanol 909.05
    isopropanol 924.05
    water 5.95
    ethyl acetate 921.21
    n-propanol 742.53
    acetone 715.53
    n-butanol 680.83
    acetonitrile 568.38
    DMF 1239.11
    toluene 732.16
    isobutanol 557.1
    1,4-dioxane 2285.05
    methyl acetate 797.35
    THF 1440.52
    2-butanone 654.27
    n-pentanol 353.96
    sec-butanol 664.14
    n-hexane 44.23
    ethylene glycol 189.29
    NMP 535.99
    cyclohexane 158.37
    DMSO 578.03
    n-butyl acetate 421.19
    n-octanol 173.03
    chloroform 2255.26
    n-propyl acetate 313.97
    acetic acid 440.93
    dichloromethane 1425.18
    cyclohexanone 734.24
    propylene glycol 321.11
    isopropyl acetate 581.5
    DMAc 1004.96
    2-ethoxyethanol 570.6
    isopentanol 583.96
    n-heptane 27.24
    ethyl formate 378.59
    1,2-dichloroethane 871.57
    n-hexanol 468.96
    2-methoxyethanol 1162.66
    isobutyl acetate 228.81
    tetrachloromethane 343.7
    n-pentyl acetate 220.07
    transcutol 1637.57
    n-heptanol 176.42
    ethylbenzene 326.56
    MIBK 359.14
    2-propoxyethanol 781.41
    tert-butanol 1205.96
    MTBE 972.05
    2-butoxyethanol 371.87
    propionic acid 419.04
    o-xylene 386.31
    formic acid 231.98
    diethyl ether 737.05
    m-xylene 454.6
    p-xylene 463.31
    chlorobenzene 651.81
    dimethyl carbonate 309.98
    n-octane 14.82
    formamide 425.34
    cyclopentanone 699.91
    2-pentanone 499.9
    anisole 701.24
    cyclopentyl methyl ether 551.14
    gamma-butyrolactone 759.7
    1-methoxy-2-propanol 967.09
    pyridine 1150.23
    3-pentanone 397.1
    furfural 813.26
    n-dodecane 15.78
    diethylene glycol 574.4
    diisopropyl ether 224.65
    tert-amyl alcohol 799.91
    acetylacetone 708.16
    n-hexadecane 18.81
    acetophenone 451.64
    methyl propionate 572.46
    isopentyl acetate 411.34
    trichloroethylene 1573.87
    n-nonanol 167.21
    cyclohexanol 598.73
    benzyl alcohol 476.02
    2-ethylhexanol 211.85
    isooctanol 149.57
    dipropyl ether 213.11
    1,2-dichlorobenzene 571.9
    ethyl lactate 163.59
    propylene carbonate 472.59
    n-methylformamide 545.35
    2-pentanol 456.62
    n-pentane 59.82
    1-propoxy-2-propanol 500.28
    1-methoxy-2-propyl acetate 587.81
    2-(2-methoxypropoxy) propanol 394.82
    mesitylene 265.94
    ε-caprolactone 688.97
    p-cymene 137.02
    epichlorohydrin 1130.42
    1,1,1-trichloroethane 1132.9
    2-aminoethanol 466.09
    morpholine-4-carbaldehyde 1133.87
    sulfolane 583.07
    2,2,4-trimethylpentane 41.76
    2-methyltetrahydrofuran 922.63
    n-hexyl acetate 340.32
    isooctane 34.78
    2-(2-butoxyethoxy)ethanol 526.58
    sec-butyl acetate 291.16
    tert-butyl acetate 555.98
    decalin 70.87
    glycerin 374.14
    diglyme 991.04
    acrylic acid 329.68
    isopropyl myristate 145.6
    n-butyric acid 584.94
    acetyl acetate 587.74
    di(2-ethylhexyl) phthalate 149.17
    ethyl propionate 346.85
    nitromethane 771.37
    1,2-diethoxyethane 589.43
    benzonitrile 522.06
    trioctyl phosphate 92.66
    1-bromopropane 545.42
    gamma-valerolactone 1190.39
    n-decanol 121.78
    triethyl phosphate 151.69
    4-methyl-2-pentanol 303.12
    propionitrile 542.44
    vinylene carbonate 516.95
    1,1,2-trichlorotrifluoroethane 703.19
    DMS 399.05
    cumene 206.07
    2-octanol 132.25
    2-hexanone 277.62
    octyl acetate 177.68
    limonene 170.65
    1,2-dimethoxyethane 1016.47
    ethyl orthosilicate 152.81
    tributyl phosphate 119.68
    diacetone alcohol 578.59
    N,N-dimethylaniline 419.64
    acrylonitrile 624.52
    aniline 764.18
    1,3-propanediol 673.0
    bromobenzene 718.06
    dibromomethane 960.85
    1,1,2,2-tetrachloroethane 1430.47
    2-methyl-cyclohexyl acetate 249.19
    tetrabutyl urea 142.72
    diisobutyl methanol 136.13
    2-phenylethanol 465.75
    styrene 406.5
    dioctyl adipate 203.03
    dimethyl sulfate 377.45
    ethyl butyrate 285.84
    methyl lactate 298.14
    butyl lactate 189.77
    diethyl carbonate 230.91
    propanediol butyl ether 331.19
    triethyl orthoformate 218.7
    p-tert-butyltoluene 152.51
    methyl 4-tert-butylbenzoate 343.51
    morpholine 2105.56
    tert-butylamine 782.95
    n-dodecanol 92.45
    dimethoxymethane 892.49
    ethylene carbonate 445.28
    cyrene 310.44
    2-ethoxyethyl acetate 408.75
    2-ethylhexyl acetate 308.3
    1,2,4-trichlorobenzene 659.31
    4-methylpyridine 1170.39
    dibutyl ether 195.09
    2,6-dimethyl-4-heptanol 136.13
    DEF 562.45
    dimethyl isosorbide 620.52
    tetrachloroethylene 883.08
    eugenol 343.88
    triacetin 339.67
    span 80 316.99
    1,4-butanediol 217.93
    1,1-dichloroethane 1140.03
    2-methyl-1-pentanol 318.54
    methyl formate 368.3
    2-methyl-1-butanol 508.26
    n-decane 24.95
    butyronitrile 502.17
    3,7-dimethyl-1-octanol 202.35
    1-chlorooctane 111.97
    1-chlorotetradecane 53.03
    n-nonane 21.11
    undecane 19.19
    tert-butylcyclohexane 60.22
    cyclooctane 43.72
    cyclopentanol 509.8
    tetrahydropyran 1347.03
    tert-amyl methyl ether 516.79
    2,5,8-trioxanonane 697.24
    1-hexene 166.75
    2-isopropoxyethanol 415.55
    2,2,2-trifluoroethanol 244.84
    methyl butyrate 382.24

    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