Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate

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  • Identifiers

    CAS number
    116044-44-1

    Molecular formula
    C13H20O2

    SMILES
    CCOC(=O)C1C2CC(C1C(C)C)C=C2

    Safety labels

  • Odor profile

    Fragrance
    Fruity 73.71%
    Green 69.01%
    Woody 63.33%
    Herbal 61.69%
    Floral 54.95%
    Balsamic 41.6%
    Fresh 37.43%
    Sweet 37.19%
    Jasmin 34.32%
    Oily 32.44%

     

    Flavor
    Bitter 53.44%
    Fruity 34.08%
    Herbal 23.67%
    Cedarleaf 21.93%
    Fruit 20.81%
    Broom 20.42%
    Heather 20.38%
    Genet 20.34%
    Lovage 19.75%
    Old wood 19.56%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    7.45 (neutral)

    Molecular weight
    208.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    242°C

    Flash point

    • 114.49 ˚C est.

  • Synonyms

    • Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
    • 116044-44-1
    • BICYCLO(2.2.1)HEPT-5-ENE-2-CARBOXYLIC ACID, 3-(1-METHYLETHYL)-ETHYL ESTER
    • SCHEMBL2160382
    • DTXSID40861233
    • ethyl 3-(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
    • ethyl 3-isopropyl-5-bicyclo[2.2.1]heptene-2-carboxylate
    • Ethyl 3-(2-propanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
    • 210035-91-9
    • 116044-44-1

  • Applications

    Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CAS 116044-44-1) is a norbornene-derived ester primarily used as a synthetic intermediate and chiral building block in pharmaceutical and agrochemical synthesis; it also serves as a reactive monomer or co-monomer in ring-opening metathesis polymerization (ROMP) to yield specialty polymers for coatings and adhesives, with potential applications in electronics-related materials such as photoresists; in process chemistry and industrial manufacturing it is used as a route-building intermediate to enable scalable synthesis of more complex molecules; and it is commonly evaluated for roles in advanced materials development where well-defined polymer architectures are required. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 634.0
    methanol 714.43
    isopropanol 677.37
    water 2.71
    ethyl acetate 292.86
    n-propanol 572.27
    acetone 389.58
    n-butanol 585.91
    acetonitrile 317.91
    DMF 493.04
    toluene 399.08
    isobutanol 491.44
    1,4-dioxane 746.67
    methyl acetate 280.37
    THF 1039.71
    2-butanone 373.93
    n-pentanol 365.87
    sec-butanol 529.13
    n-hexane 45.65
    ethylene glycol 127.99
    NMP 425.74
    cyclohexane 119.88
    DMSO 279.14
    n-butyl acetate 268.01
    n-octanol 175.86
    chloroform 1855.37
    n-propyl acetate 188.16
    acetic acid 422.49
    dichloromethane 1165.88
    cyclohexanone 627.43
    propylene glycol 195.4
    isopropyl acetate 237.61
    DMAc 369.97
    2-ethoxyethanol 318.97
    isopentanol 487.44
    n-heptane 28.59
    ethyl formate 261.62
    1,2-dichloroethane 595.26
    n-hexanol 437.81
    2-methoxyethanol 563.69
    isobutyl acetate 162.27
    tetrachloromethane 263.83
    n-pentyl acetate 199.35
    transcutol 521.37
    n-heptanol 194.75
    ethylbenzene 174.86
    MIBK 237.49
    2-propoxyethanol 489.66
    tert-butanol 486.02
    MTBE 366.88
    2-butoxyethanol 288.3
    propionic acid 312.71
    o-xylene 194.9
    formic acid 141.47
    diethyl ether 346.29
    m-xylene 249.57
    p-xylene 220.32
    chlorobenzene 454.77
    dimethyl carbonate 121.9
    n-octane 18.32
    formamide 152.36
    cyclopentanone 572.87
    2-pentanone 322.43
    anisole 248.63
    cyclopentyl methyl ether 381.61
    gamma-butyrolactone 574.15
    1-methoxy-2-propanol 431.57
    pyridine 686.34
    3-pentanone 218.39
    furfural 488.24
    n-dodecane 20.0
    diethylene glycol 367.55
    diisopropyl ether 118.65
    tert-amyl alcohol 377.94
    acetylacetone 281.96
    n-hexadecane 22.5
    acetophenone 222.56
    methyl propionate 211.1
    isopentyl acetate 271.64
    trichloroethylene 1091.64
    n-nonanol 152.14
    cyclohexanol 545.65
    benzyl alcohol 267.84
    2-ethylhexanol 192.83
    isooctanol 157.46
    dipropyl ether 130.19
    1,2-dichlorobenzene 357.13
    ethyl lactate 132.55
    propylene carbonate 376.15
    n-methylformamide 267.53
    2-pentanol 390.64
    n-pentane 64.39
    1-propoxy-2-propanol 304.5
    1-methoxy-2-propyl acetate 250.57
    2-(2-methoxypropoxy) propanol 203.94
    mesitylene 149.06
    ε-caprolactone 495.99
    p-cymene 103.09
    epichlorohydrin 687.61
    1,1,1-trichloroethane 612.1
    2-aminoethanol 270.96
    morpholine-4-carbaldehyde 441.47
    sulfolane 473.63
    2,2,4-trimethylpentane 37.94
    2-methyltetrahydrofuran 611.75
    n-hexyl acetate 277.79
    isooctane 34.79
    2-(2-butoxyethoxy)ethanol 281.41
    sec-butyl acetate 153.12
    tert-butyl acetate 217.52
    decalin 56.6
    glycerin 226.64
    diglyme 424.93
    acrylic acid 268.68
    isopropyl myristate 107.99
    n-butyric acid 502.34
    acetyl acetate 212.07
    di(2-ethylhexyl) phthalate 127.82
    ethyl propionate 163.51
    nitromethane 348.38
    1,2-diethoxyethane 202.45
    benzonitrile 388.4
    trioctyl phosphate 95.24
    1-bromopropane 443.2
    gamma-valerolactone 664.09
    n-decanol 113.17
    triethyl phosphate 95.52
    4-methyl-2-pentanol 219.46
    propionitrile 350.76
    vinylene carbonate 378.76
    1,1,2-trichlorotrifluoroethane 456.02
    DMS 188.75
    cumene 119.94
    2-octanol 140.72
    2-hexanone 210.56
    octyl acetate 141.43
    limonene 129.41
    1,2-dimethoxyethane 437.79
    ethyl orthosilicate 96.93
    tributyl phosphate 98.96
    diacetone alcohol 253.49
    N,N-dimethylaniline 164.73
    acrylonitrile 368.71
    aniline 384.12
    1,3-propanediol 437.26
    bromobenzene 483.16
    dibromomethane 825.81
    1,1,2,2-tetrachloroethane 885.69
    2-methyl-cyclohexyl acetate 163.01
    tetrabutyl urea 121.25
    diisobutyl methanol 108.14
    2-phenylethanol 288.45
    styrene 209.8
    dioctyl adipate 134.37
    dimethyl sulfate 154.85
    ethyl butyrate 160.5
    methyl lactate 165.14
    butyl lactate 165.76
    diethyl carbonate 122.48
    propanediol butyl ether 259.71
    triethyl orthoformate 127.99
    p-tert-butyltoluene 98.67
    methyl 4-tert-butylbenzoate 205.17
    morpholine 795.84
    tert-butylamine 320.1
    n-dodecanol 88.21
    dimethoxymethane 336.38
    ethylene carbonate 324.19
    cyrene 204.69
    2-ethoxyethyl acetate 228.9
    2-ethylhexyl acetate 204.65
    1,2,4-trichlorobenzene 390.32
    4-methylpyridine 632.88
    dibutyl ether 124.97
    2,6-dimethyl-4-heptanol 108.14
    DEF 265.46
    dimethyl isosorbide 302.88
    tetrachloroethylene 596.3
    eugenol 216.36
    triacetin 192.53
    span 80 204.07
    1,4-butanediol 199.36
    1,1-dichloroethane 744.88
    2-methyl-1-pentanol 315.12
    methyl formate 222.88
    2-methyl-1-butanol 449.06
    n-decane 30.19
    butyronitrile 441.5
    3,7-dimethyl-1-octanol 156.07
    1-chlorooctane 112.5
    1-chlorotetradecane 51.59
    n-nonane 28.45
    undecane 23.79
    tert-butylcyclohexane 47.61
    cyclooctane 39.08
    cyclopentanol 496.88
    tetrahydropyran 782.02
    tert-amyl methyl ether 233.83
    2,5,8-trioxanonane 278.94
    1-hexene 161.26
    2-isopropoxyethanol 244.46
    2,2,2-trifluoroethanol 173.04
    methyl butyrate 222.54

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.15 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.61 %
Category 2
Products applied to the axillae
 0.05 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.61 %
Category 3
Products applied to the face/body using fingertips
 0.45 % Category 8
Products with significant anogenital exposure
 0.08 %
Category 4
Products related to fine fragrance
 0.94 % Category 9
Products with body and hand exposure, primarily rinse off
 1.8 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.24 % Category 10A
Household care products with mostly hand contact
 3 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.24 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0.15 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.24 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.08 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.08 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.08 %
Category 6
Products with oral and lip exposure
 0.15 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction