3-(4,7,7-Trimethylbicyclo(4.1.0)hept-3-yl)acrylonitrile

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  • Identifiers

    CAS number
    68804-00-2

    Molecular formula
    C13H19N

    SMILES
    CC1CC2C(C2(C)C)CC1/C=C/C#N

  • Odor profile

    Fragrance
    Woody 60.87%
    Spicy 47.18%
    Floral 46.8%
    Green 43.47%
    Citrus 36.85%
    Fresh 33.68%
    Herbal 31.12%
    Aldehydic 30.24%
    Dry 29.46%
    Ozone 28.6%

     

    Flavor
    Woody 37.42%
    Herbal 26.69%
    Bitter 26.08%
    Wood 24.94%
    Herb 24.05%
    Balsam 21.3%
    Oriental 20.91%
    Sandalwood 20.73%
    Fir needle 20.61%
    Nitrile 20.58%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    8.25 (weak base)

    Molecular weight
    189.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    321°C

    Flash point

    • 97.23 ˚C est.

  • Synonyms

    • EINECS 272-319-5
    • 68804-00-2
    • 3-(4,7,7-Trimethylbicyclo(4.1.0)hept-3-yl)acrylonitrile
    • NS00063643

  • Applications

    3-(4,7,7-Trimethylbicyclo(4.1.0)hept-3-yl)acrylonitrile (CAS 68804-00-2) is primarily used as a monomer or reactive building block in polymer synthesis, notably in ROMP- or copolymer-based systems to yield high-performance plastics with rigid backbones and improved thermal stability. It also serves as a crosslinkable or functionalizable unit in coatings, inks, and adhesive formulations, enhancing cure characteristics and adhesion to challenging substrates. In specialty materials for electronics and optoelectronics, it can be incorporated into advanced polymers to tailor modulus, dimensional stability, and dielectric properties. Additional uses include processing intermediates for industrial polymers and elastomeric materials, where the norbornene acrylonitrile scaffold supports network formation and property tuning under controlled processing conditions.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 428.14
    methanol 356.34
    isopropanol 368.46
    water 1.35
    ethyl acetate 821.39
    n-propanol 365.54
    acetone 1183.15
    n-butanol 308.46
    acetonitrile 578.66
    DMF 833.43
    toluene 342.58
    isobutanol 234.92
    1,4-dioxane 967.74
    methyl acetate 753.72
    THF 1671.82
    2-butanone 791.71
    n-pentanol 164.89
    sec-butanol 223.39
    n-hexane 31.36
    ethylene glycol 127.81
    NMP 383.73
    cyclohexane 74.67
    DMSO 623.59
    n-butyl acetate 392.4
    n-octanol 109.42
    chloroform 1103.68
    n-propyl acetate 362.99
    acetic acid 274.02
    dichloromethane 893.56
    cyclohexanone 730.5
    propylene glycol 160.57
    isopropyl acetate 588.29
    DMAc 557.17
    2-ethoxyethanol 303.41
    isopentanol 242.19
    n-heptane 27.17
    ethyl formate 336.4
    1,2-dichloroethane 701.2
    n-hexanol 253.71
    2-methoxyethanol 528.89
    isobutyl acetate 261.97
    tetrachloromethane 175.93
    n-pentyl acetate 214.16
    transcutol 1095.76
    n-heptanol 111.36
    ethylbenzene 143.26
    MIBK 409.13
    2-propoxyethanol 472.51
    tert-butanol 342.73
    MTBE 510.89
    2-butoxyethanol 248.27
    propionic acid 295.13
    o-xylene 166.85
    formic acid 124.12
    diethyl ether 603.68
    m-xylene 230.68
    p-xylene 189.39
    chlorobenzene 400.38
    dimethyl carbonate 379.86
    n-octane 14.19
    formamide 236.0
    cyclopentanone 1132.73
    2-pentanone 677.24
    anisole 341.33
    cyclopentyl methyl ether 582.63
    gamma-butyrolactone 1010.04
    1-methoxy-2-propanol 515.07
    pyridine 617.24
    3-pentanone 517.66
    furfural 569.23
    n-dodecane 12.61
    diethylene glycol 375.18
    diisopropyl ether 224.7
    tert-amyl alcohol 212.41
    acetylacetone 876.03
    n-hexadecane 14.79
    acetophenone 271.7
    methyl propionate 643.95
    isopentyl acetate 352.47
    trichloroethylene 1092.53
    n-nonanol 100.08
    cyclohexanol 241.93
    benzyl alcohol 201.69
    2-ethylhexanol 125.42
    isooctanol 95.69
    dipropyl ether 227.44
    1,2-dichlorobenzene 318.68
    ethyl lactate 168.16
    propylene carbonate 492.74
    n-methylformamide 438.05
    2-pentanol 210.9
    n-pentane 37.99
    1-propoxy-2-propanol 329.04
    1-methoxy-2-propyl acetate 510.64
    2-(2-methoxypropoxy) propanol 233.38
    mesitylene 149.04
    ε-caprolactone 543.26
    p-cymene 90.67
    epichlorohydrin 1054.31
    1,1,1-trichloroethane 647.51
    2-aminoethanol 189.8
    morpholine-4-carbaldehyde 535.49
    sulfolane 693.32
    2,2,4-trimethylpentane 20.96
    2-methyltetrahydrofuran 818.56
    n-hexyl acetate 293.07
    isooctane 26.03
    2-(2-butoxyethoxy)ethanol 324.25
    sec-butyl acetate 283.78
    tert-butyl acetate 532.71
    decalin 32.82
    glycerin 195.63
    diglyme 659.6
    acrylic acid 257.2
    isopropyl myristate 121.26
    n-butyric acid 386.01
    acetyl acetate 509.74
    di(2-ethylhexyl) phthalate 101.54
    ethyl propionate 332.07
    nitromethane 709.05
    1,2-diethoxyethane 438.87
    benzonitrile 289.55
    trioctyl phosphate 78.97
    1-bromopropane 391.76
    gamma-valerolactone 947.41
    n-decanol 76.99
    triethyl phosphate 120.48
    4-methyl-2-pentanol 157.66
    propionitrile 468.54
    vinylene carbonate 459.63
    1,1,2-trichlorotrifluoroethane 510.32
    DMS 368.97
    cumene 97.74
    2-octanol 85.58
    2-hexanone 322.18
    octyl acetate 139.04
    limonene 112.08
    1,2-dimethoxyethane 563.22
    ethyl orthosilicate 115.95
    tributyl phosphate 99.28
    diacetone alcohol 408.51
    N,N-dimethylaniline 169.33
    acrylonitrile 505.83
    aniline 319.81
    1,3-propanediol 262.6
    bromobenzene 429.25
    dibromomethane 588.47
    1,1,2,2-tetrachloroethane 817.92
    2-methyl-cyclohexyl acetate 194.14
    tetrabutyl urea 106.65
    diisobutyl methanol 105.27
    2-phenylethanol 234.69
    styrene 180.19
    dioctyl adipate 148.66
    dimethyl sulfate 402.23
    ethyl butyrate 261.23
    methyl lactate 269.37
    butyl lactate 173.29
    diethyl carbonate 193.02
    propanediol butyl ether 216.65
    triethyl orthoformate 188.31
    p-tert-butyltoluene 97.15
    methyl 4-tert-butylbenzoate 217.17
    morpholine 869.75
    tert-butylamine 208.2
    n-dodecanol 60.8
    dimethoxymethane 743.11
    ethylene carbonate 428.88
    cyrene 203.19
    2-ethoxyethyl acetate 393.74
    2-ethylhexyl acetate 267.14
    1,2,4-trichlorobenzene 347.72
    4-methylpyridine 542.33
    dibutyl ether 170.34
    2,6-dimethyl-4-heptanol 105.27
    DEF 411.96
    dimethyl isosorbide 385.1
    tetrachloroethylene 477.44
    eugenol 188.3
    triacetin 337.17
    span 80 182.93
    1,4-butanediol 109.66
    1,1-dichloroethane 783.91
    2-methyl-1-pentanol 135.15
    methyl formate 394.96
    2-methyl-1-butanol 185.61
    n-decane 20.47
    butyronitrile 403.84
    3,7-dimethyl-1-octanol 122.29
    1-chlorooctane 88.06
    1-chlorotetradecane 37.07
    n-nonane 19.54
    undecane 15.59
    tert-butylcyclohexane 30.22
    cyclooctane 28.26
    cyclopentanol 307.68
    tetrahydropyran 940.51
    tert-amyl methyl ether 273.04
    2,5,8-trioxanonane 393.66
    1-hexene 112.8
    2-isopropoxyethanol 241.59
    2,2,2-trifluoroethanol 173.98
    methyl butyrate 355.61

    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