1,3-Dimethylbicyclo(2.2.1)heptane-2-carbonitrile

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  • Identifiers

    CAS number
    104516-97-4

    Molecular formula
    C10H15N

    SMILES
    CC1[C@H]2CC[C@](C2)(C1C#N)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 61.92%
    Spicy 43.56%
    Green 37.86%
    Citrus 37.44%
    Floral 37.38%
    Dry 34.92%
    Fresh 31.68%
    Herbal 31.61%
    Amber 31.0%
    Earthy 30.86%

     

    Flavor
    Bitter 33.91%
    Woody 30.87%
    Fruity 23.61%
    Fir needle 22.8%
    Herb 21.75%
    Cedarleaf 21.13%
    Herbal 21.11%
    Sandalwood 21.01%
    Patchouli 20.35%
    Nitrile 20.34%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.3 (neutral)

    Molecular weight
    149.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    237°C

    Flash point

    • 81.22 ˚C est.

  • Synonyms

    • F7CS4Q315T
    • UNII-F7CS4Q315T
    • Bicyclo(2.2.1)heptane-2-carbonitrile, 1,3-dimethyl-
    • 104516-97-4
    • 1,3-Dimethylbicyclo(2.2.1)heptane-2-carbonitrile
    • Bicyclo(2.2.1)heptane-2-carbonitrile, dimethyl-
    • Bicyclo[2.2.1]heptane-2-carbonitrile, 1,3-dimethyl-
    • DTXSID90869426
    • RefChem:72724
    • 1,3-DIMETHYLBICYCLO[2.2.1]HEPTANE-2-CARBONITRILE
    • DTXCID20817410
    • Q27277764
    • 104516-97-4

  • Applications

    For 1,3-Dimethylbicyclo(2.2.1)heptane-2-carbonitrile (CAS 104516-97-4), applications are mainly as a stereochemically rich intermediate in organic synthesis: a chiral building block used to access pharmaceutical and agrochemical lead compounds; a precursor to nitrile-containing monomers and other building blocks for specialty polymers and high-performance plastics; a rigid norbornane scaffold employed to influence properties in coatings and adhesives formulations; and in synthetic chemistry and catalysis research, where it supports development of asymmetric catalysts and related reagents.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 458.72
    methanol 649.25
    isopropanol 330.07
    water 18.17
    ethyl acetate 732.78
    n-propanol 365.84
    acetone 831.96
    n-butanol 322.42
    acetonitrile 914.64
    DMF 630.66
    toluene 361.66
    isobutanol 232.72
    1,4-dioxane 1342.06
    methyl acetate 660.11
    THF 1428.0
    2-butanone 524.43
    n-pentanol 169.74
    sec-butanol 200.68
    n-hexane 37.42
    ethylene glycol 184.3
    NMP 553.59
    cyclohexane 103.19
    DMSO 531.93
    n-butyl acetate 464.34
    n-octanol 157.32
    chloroform 1647.34
    n-propyl acetate 325.0
    acetic acid 653.88
    dichloromethane 1265.88
    cyclohexanone 778.2
    propylene glycol 155.67
    isopropyl acetate 468.08
    DMAc 336.14
    2-ethoxyethanol 303.6
    isopentanol 261.04
    n-heptane 47.03
    ethyl formate 469.44
    1,2-dichloroethane 743.91
    n-hexanol 345.8
    2-methoxyethanol 617.69
    isobutyl acetate 230.24
    tetrachloromethane 332.32
    n-pentyl acetate 255.47
    transcutol 1197.95
    n-heptanol 169.67
    ethylbenzene 144.49
    MIBK 333.66
    2-propoxyethanol 574.36
    tert-butanol 302.65
    MTBE 289.32
    2-butoxyethanol 310.14
    propionic acid 469.58
    o-xylene 179.81
    formic acid 417.72
    diethyl ether 522.61
    m-xylene 250.94
    p-xylene 201.9
    chlorobenzene 540.89
    dimethyl carbonate 329.82
    n-octane 21.34
    formamide 497.89
    cyclopentanone 944.69
    2-pentanone 501.99
    anisole 318.51
    cyclopentyl methyl ether 559.05
    gamma-butyrolactone 1195.93
    1-methoxy-2-propanol 461.45
    pyridine 796.31
    3-pentanone 365.45
    furfural 880.82
    n-dodecane 18.95
    diethylene glycol 491.31
    diisopropyl ether 179.89
    tert-amyl alcohol 173.25
    acetylacetone 698.6
    n-hexadecane 21.78
    acetophenone 254.18
    methyl propionate 492.63
    isopentyl acetate 376.01
    trichloroethylene 1311.63
    n-nonanol 139.17
    cyclohexanol 301.62
    benzyl alcohol 203.12
    2-ethylhexanol 172.32
    isooctanol 128.61
    dipropyl ether 250.34
    1,2-dichlorobenzene 456.99
    ethyl lactate 162.11
    propylene carbonate 657.36
    n-methylformamide 575.02
    2-pentanol 196.82
    n-pentane 48.82
    1-propoxy-2-propanol 364.88
    1-methoxy-2-propyl acetate 483.14
    2-(2-methoxypropoxy) propanol 256.01
    mesitylene 166.9
    ε-caprolactone 646.62
    p-cymene 110.4
    epichlorohydrin 1077.53
    1,1,1-trichloroethane 836.76
    2-aminoethanol 253.36
    morpholine-4-carbaldehyde 690.14
    sulfolane 784.05
    2,2,4-trimethylpentane 23.47
    2-methyltetrahydrofuran 764.44
    n-hexyl acetate 351.78
    isooctane 27.27
    2-(2-butoxyethoxy)ethanol 364.71
    sec-butyl acetate 227.67
    tert-butyl acetate 407.15
    decalin 43.71
    glycerin 250.35
    diglyme 748.1
    acrylic acid 463.37
    isopropyl myristate 135.97
    n-butyric acid 558.94
    acetyl acetate 578.67
    di(2-ethylhexyl) phthalate 125.36
    ethyl propionate 293.79
    nitromethane 1168.55
    1,2-diethoxyethane 472.01
    benzonitrile 428.09
    trioctyl phosphate 98.68
    1-bromopropane 404.21
    gamma-valerolactone 1124.98
    n-decanol 104.09
    triethyl phosphate 130.37
    4-methyl-2-pentanol 147.0
    propionitrile 549.63
    vinylene carbonate 671.95
    1,1,2-trichlorotrifluoroethane 565.15
    DMS 358.42
    cumene 105.82
    2-octanol 104.96
    2-hexanone 274.39
    octyl acetate 169.85
    limonene 145.84
    1,2-dimethoxyethane 521.65
    ethyl orthosilicate 124.84
    tributyl phosphate 123.91
    diacetone alcohol 349.91
    N,N-dimethylaniline 167.92
    acrylonitrile 656.41
    aniline 369.0
    1,3-propanediol 361.67
    bromobenzene 575.62
    dibromomethane 850.06
    1,1,2,2-tetrachloroethane 834.93
    2-methyl-cyclohexyl acetate 210.68
    tetrabutyl urea 130.74
    diisobutyl methanol 117.24
    2-phenylethanol 304.84
    styrene 185.08
    dioctyl adipate 174.78
    dimethyl sulfate 373.24
    ethyl butyrate 294.92
    methyl lactate 260.35
    butyl lactate 202.33
    diethyl carbonate 208.68
    propanediol butyl ether 254.94
    triethyl orthoformate 206.83
    p-tert-butyltoluene 111.85
    methyl 4-tert-butylbenzoate 252.75
    morpholine 1023.55
    tert-butylamine 191.95
    n-dodecanol 79.98
    dimethoxymethane 594.12
    ethylene carbonate 607.83
    cyrene 215.7
    2-ethoxyethyl acetate 391.93
    2-ethylhexyl acetate 277.48
    1,2,4-trichlorobenzene 473.74
    4-methylpyridine 603.06
    dibutyl ether 190.37
    2,6-dimethyl-4-heptanol 117.24
    DEF 385.42
    dimethyl isosorbide 456.89
    tetrachloroethylene 611.77
    eugenol 244.56
    triacetin 343.25
    span 80 225.9
    1,4-butanediol 122.82
    1,1-dichloroethane 808.25
    2-methyl-1-pentanol 132.3
    methyl formate 557.24
    2-methyl-1-butanol 194.28
    n-decane 31.01
    butyronitrile 504.93
    3,7-dimethyl-1-octanol 146.98
    1-chlorooctane 116.32
    1-chlorotetradecane 49.88
    n-nonane 29.89
    undecane 23.55
    tert-butylcyclohexane 36.0
    cyclooctane 41.89
    cyclopentanol 354.44
    tetrahydropyran 945.8
    tert-amyl methyl ether 172.12
    2,5,8-trioxanonane 444.27
    1-hexene 117.41
    2-isopropoxyethanol 221.61
    2,2,2-trifluoroethanol 381.63
    methyl butyrate 332.93

    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