Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methylethenyl)-, methyl ester

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  • Identifiers

    CAS number
    68698-57-7

    Molecular formula
    C14H20O2

    SMILES
    CC1=C(C2CC(C1(C2)C)C(=O)OC)C(=C)C

  • Odor profile

    Fragrance
    Woody 76.55%
    Dry 44.24%
    Amber 41.29%
    Cedar 35.96%
    Powdery 33.95%
    Orris 33.33%
    Floral 33.09%
    Citrus 32.27%
    Vetiver 32.01%
    Musk 31.43%

     

    Flavor
    Bitter 43.7%
    Woody 30.46%
    Herbal 22.65%
    Heather 21.22%
    Broom 21.03%
    Cedarleaf 21.0%
    Camphor 20.87%
    Genet 20.78%
    Ripe apricot 20.38%
    Red fruit 20.27%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.16 (weak base)

    Molecular weight
    220.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    270°C

    Flash point

    • 109.84 ˚C est.

  • Synonyms

    • Methyl vetivate
    • 68698-57-7
    • 1,6-Dimethyl-2-carbomethoxy-5-isopropenyl-5-norbornene
    • EINECS 272-085-4
    • Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methylethenyl)-, methyl ester
    • DTXSID50887484
    • Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methylethenyl)-, methyl ester
    • SCHEMBL3505873
    • QGLOTHQLJUMRHT-UHFFFAOYSA-N
    • DTXCID401026778
    • NS00063246
    • Bicyclo2.2.1hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methylethenyl)-, methyl ester
    • Methyl 1,6-dimethyl-5-(1-methylvinyl)bicyclo(2.2.1)hept-5-ene-2-carboxylate
    • METHYL 1,6-DIMETHYL-5-(PROP-1-EN-2-YL)BICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXYLATE

  • Applications

    Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methylethenyl)-, methyl ester (CAS 68698-57-7) is typically used as an intermediate and monomer unit for specialty polymers, often participating in ROMP to yield norbornene-containing polymers with high mechanical performance and thermal stability; it also serves as a reactive building block in coating and paint systems to form crosslinked networks; acts as a synthetic precursor for specialty chemicals in industrial organic synthesis; and may be evaluated for applications in plastic packaging, electronics, and other rigid polymer-material contexts related to encapsulation and packaging.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 735.33
    methanol 865.88
    isopropanol 730.43
    water 4.77
    ethyl acetate 1334.15
    n-propanol 760.14
    acetone 1578.24
    n-butanol 658.18
    acetonitrile 1338.44
    DMF 2274.91
    toluene 1377.19
    isobutanol 554.51
    1,4-dioxane 2398.05
    methyl acetate 1157.47
    THF 3786.57
    2-butanone 1307.39
    n-pentanol 345.78
    sec-butanol 594.72
    n-hexane 58.36
    ethylene glycol 195.54
    NMP 1423.77
    cyclohexane 135.68
    DMSO 1243.84
    n-butyl acetate 613.11
    n-octanol 165.53
    chloroform 4229.56
    n-propyl acetate 600.48
    acetic acid 698.93
    dichloromethane 3541.24
    cyclohexanone 1667.27
    propylene glycol 232.7
    isopropyl acetate 892.48
    DMAc 1082.3
    2-ethoxyethanol 684.54
    isopentanol 609.42
    n-heptane 24.45
    ethyl formate 762.45
    1,2-dichloroethane 2313.15
    n-hexanol 418.77
    2-methoxyethanol 1404.74
    isobutyl acetate 383.51
    tetrachloromethane 732.75
    n-pentyl acetate 442.3
    transcutol 1500.65
    n-heptanol 205.87
    ethylbenzene 510.25
    MIBK 730.88
    2-propoxyethanol 944.8
    tert-butanol 809.46
    MTBE 1012.79
    2-butoxyethanol 514.37
    propionic acid 632.45
    o-xylene 625.93
    formic acid 376.73
    diethyl ether 1162.89
    m-xylene 859.01
    p-xylene 599.58
    chlorobenzene 1468.07
    dimethyl carbonate 773.83
    n-octane 11.19
    formamide 794.57
    cyclopentanone 2225.9
    2-pentanone 1146.27
    anisole 1043.35
    cyclopentyl methyl ether 1441.21
    gamma-butyrolactone 2482.95
    1-methoxy-2-propanol 1126.02
    pyridine 2137.9
    3-pentanone 882.76
    furfural 1928.82
    n-dodecane 7.99
    diethylene glycol 665.86
    diisopropyl ether 367.88
    tert-amyl alcohol 629.86
    acetylacetone 1254.12
    n-hexadecane 10.1
    acetophenone 775.88
    methyl propionate 1126.1
    isopentyl acetate 598.65
    trichloroethylene 4255.63
    n-nonanol 150.4
    cyclohexanol 749.07
    benzyl alcohol 693.39
    2-ethylhexanol 213.13
    isooctanol 184.91
    dipropyl ether 307.22
    1,2-dichlorobenzene 1204.77
    ethyl lactate 284.4
    propylene carbonate 1150.48
    n-methylformamide 1396.67
    2-pentanol 470.84
    n-pentane 69.63
    1-propoxy-2-propanol 572.21
    1-methoxy-2-propyl acetate 813.88
    2-(2-methoxypropoxy) propanol 398.01
    mesitylene 439.37
    ε-caprolactone 1393.06
    p-cymene 188.36
    epichlorohydrin 3308.33
    1,1,1-trichloroethane 2130.97
    2-aminoethanol 397.97
    morpholine-4-carbaldehyde 1701.03
    sulfolane 1949.95
    2,2,4-trimethylpentane 43.7
    2-methyltetrahydrofuran 2102.37
    n-hexyl acetate 544.46
    isooctane 44.7
    2-(2-butoxyethoxy)ethanol 555.69
    sec-butyl acetate 467.76
    tert-butyl acetate 894.71
    decalin 69.09
    glycerin 394.94
    diglyme 1218.96
    acrylic acid 589.28
    isopropyl myristate 167.61
    n-butyric acid 897.92
    acetyl acetate 745.87
    di(2-ethylhexyl) phthalate 186.82
    ethyl propionate 626.56
    nitromethane 1831.04
    1,2-diethoxyethane 538.99
    benzonitrile 1021.65
    trioctyl phosphate 125.06
    1-bromopropane 1131.46
    gamma-valerolactone 2658.15
    n-decanol 98.98
    triethyl phosphate 204.56
    4-methyl-2-pentanol 322.02
    propionitrile 1148.58
    vinylene carbonate 1127.05
    1,1,2-trichlorotrifluoroethane 1462.04
    DMS 722.08
    cumene 294.71
    2-octanol 146.04
    2-hexanone 527.44
    octyl acetate 217.72
    limonene 217.15
    1,2-dimethoxyethane 1294.79
    ethyl orthosilicate 192.69
    tributyl phosphate 159.1
    diacetone alcohol 814.47
    N,N-dimethylaniline 555.85
    acrylonitrile 1492.03
    aniline 1274.08
    1,3-propanediol 663.46
    bromobenzene 1568.52
    dibromomethane 2186.24
    1,1,2,2-tetrachloroethane 2837.6
    2-methyl-cyclohexyl acetate 337.16
    tetrabutyl urea 178.61
    diisobutyl methanol 163.14
    2-phenylethanol 642.43
    styrene 642.03
    dioctyl adipate 233.97
    dimethyl sulfate 985.73
    ethyl butyrate 380.41
    methyl lactate 485.65
    butyl lactate 319.28
    diethyl carbonate 293.74
    propanediol butyl ether 376.5
    triethyl orthoformate 268.02
    p-tert-butyltoluene 199.3
    methyl 4-tert-butylbenzoate 505.41
    morpholine 2570.5
    tert-butylamine 510.07
    n-dodecanol 67.21
    dimethoxymethane 1719.06
    ethylene carbonate 1026.86
    cyrene 479.09
    2-ethoxyethyl acetate 704.06
    2-ethylhexyl acetate 435.11
    1,2,4-trichlorobenzene 1308.98
    4-methylpyridine 2220.04
    dibutyl ether 202.44
    2,6-dimethyl-4-heptanol 163.14
    DEF 1044.11
    dimethyl isosorbide 764.65
    tetrachloroethylene 1858.35
    eugenol 503.98
    triacetin 474.13
    span 80 325.81
    1,4-butanediol 206.87
    1,1-dichloroethane 2283.53
    2-methyl-1-pentanol 357.33
    methyl formate 1124.77
    2-methyl-1-butanol 557.18
    n-decane 16.38
    butyronitrile 940.13
    3,7-dimethyl-1-octanol 185.44
    1-chlorooctane 128.92
    1-chlorotetradecane 38.36
    n-nonane 15.46
    undecane 11.02
    tert-butylcyclohexane 62.11
    cyclooctane 46.45
    cyclopentanol 807.77
    tetrahydropyran 2117.77
    tert-amyl methyl ether 629.61
    2,5,8-trioxanonane 627.03
    1-hexene 233.04
    2-isopropoxyethanol 473.44
    2,2,2-trifluoroethanol 475.0
    methyl butyrate 699.2

    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