2-Tridecenenitrile

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  • Identifiers

    CAS number
    22629-49-8

    Molecular formula
    C13H23N

    SMILES
    CCCCCCCCCCC=CC#N

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Citrus 67.74%
    Fresh 58.41%
    Waxy 54.37%
    Green 52.93%
    Fatty 52.78%
    Aldehydic 51.99%
    Floral 47.16%
    Fruity 41.5%
    Orange 39.41%
    Metallic 37.13%

     

    Flavor
    Delicate 19.99%
    Oriental 19.98%
    Low 19.79%
    Diterpene 19.73%
    Terpentine 19.43%
    Slightly waxy 19.15%
    Nitrile 19.1%
    Opoponax 18.63%
    Herbal 18.6%
    Sandalwood 18.47%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.6

    pKa est.
    7.31 (neutral)

    Molecular weight
    193.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    274°C

    Flash point

    • 129.29 ˚C est.

  • Synonyms

    • 2-Tridecenenitrile
    • tridec-2-enenitrile
    • 22629-49-8
    • Tridecennitrile-2
    • EINECS 245-142-6
    • BT3KRX4DA6
    • DTXSID5047667
    • DTXCID3027667
    • waxy nitrile
    • tridec-2-enonitrile
    • UNII-BT3KRX4DA6
    • CHEMBL3182652
    • WKSPQBFDRTUGEF-UHFFFAOYSA-N
    • DB-251660
    • NS00013252
    • NS00075805
    • 245-142-6
    • Ozonil

  • Applications

    2-Tridecenenitrile (CAS 22629-49-8) is a reactive building block used as an intermediate in organic synthesis to access nitrile-containing specialty chemicals. In industrial practice, it is commonly evaluated for applications such as fragrance chemistry (fragrance intermediate/odorant precursor), cosmetics/personal care (component in fragrance formulations or precursor to fragrance ingredients), polymers/plastics (monomer or functional nitrile intermediate for specialty polymers), coatings/inks (reactive component or resin precursor for nitrile-containing coatings and inks), and industrial manufacturing (general precursor in the synthesis of fine chemicals). It may also be explored for use in adhesive formulations as a nitrile-functional building block, with actual use governed by regulatory guidance and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1143.21
    methanol 943.96
    isopropanol 1144.51
    water 0.02
    ethyl acetate 2877.43
    n-propanol 1150.89
    acetone 5946.84
    n-butanol 1005.64
    acetonitrile 1799.94
    DMF 3347.79
    toluene 1375.36
    isobutanol 884.48
    1,4-dioxane 3431.29
    methyl acetate 2003.36
    THF 7279.91
    2-butanone 3331.33
    n-pentanol 724.92
    sec-butanol 944.19
    n-hexane 1020.45
    ethylene glycol 101.62
    NMP 2878.83
    cyclohexane 2599.44
    DMSO 5249.39
    n-butyl acetate 2592.68
    n-octanol 435.9
    chloroform 4737.29
    n-propyl acetate 1920.36
    acetic acid 939.12
    dichloromethane 5063.68
    cyclohexanone 5515.11
    propylene glycol 228.4
    isopropyl acetate 1697.06
    DMAc 2011.13
    2-ethoxyethanol 824.95
    isopentanol 835.57
    n-heptane 825.99
    ethyl formate 1077.14
    1,2-dichloroethane 4358.51
    n-hexanol 1112.8
    2-methoxyethanol 1314.2
    isobutyl acetate 1071.1
    tetrachloromethane 1196.34
    n-pentyl acetate 1327.44
    transcutol 3319.54
    n-heptanol 406.1
    ethylbenzene 561.91
    MIBK 1407.78
    2-propoxyethanol 1300.49
    tert-butanol 1389.19
    MTBE 2089.51
    2-butoxyethanol 675.78
    propionic acid 975.58
    o-xylene 573.46
    formic acid 111.56
    diethyl ether 3256.66
    m-xylene 691.15
    p-xylene 728.78
    chlorobenzene 1739.83
    dimethyl carbonate 574.61
    n-octane 200.64
    formamide 288.66
    cyclopentanone 5913.72
    2-pentanone 3146.66
    anisole 929.21
    cyclopentyl methyl ether 3519.81
    gamma-butyrolactone 4503.74
    1-methoxy-2-propanol 1158.22
    pyridine 3462.13
    3-pentanone 2356.59
    furfural 2233.42
    n-dodecane 87.79
    diethylene glycol 552.4
    diisopropyl ether 1022.36
    tert-amyl alcohol 932.81
    acetylacetone 2911.58
    n-hexadecane 109.74
    acetophenone 878.71
    methyl propionate 1878.33
    isopentyl acetate 1797.17
    trichloroethylene 5722.05
    n-nonanol 376.94
    cyclohexanol 1575.27
    benzyl alcohol 506.92
    2-ethylhexanol 840.07
    isooctanol 371.26
    dipropyl ether 2526.86
    1,2-dichlorobenzene 1407.44
    ethyl lactate 424.75
    propylene carbonate 1838.87
    n-methylformamide 1119.11
    2-pentanol 882.53
    n-pentane 706.33
    1-propoxy-2-propanol 1302.74
    1-methoxy-2-propyl acetate 1514.06
    2-(2-methoxypropoxy) propanol 537.72
    mesitylene 488.8
    ε-caprolactone 2811.12
    p-cymene 406.92
    epichlorohydrin 3983.25
    1,1,1-trichloroethane 3737.9
    2-aminoethanol 280.36
    morpholine-4-carbaldehyde 1960.32
    sulfolane 5068.98
    2,2,4-trimethylpentane 163.83
    2-methyltetrahydrofuran 4686.22
    n-hexyl acetate 1368.47
    isooctane 166.41
    2-(2-butoxyethoxy)ethanol 809.51
    sec-butyl acetate 1112.06
    tert-butyl acetate 1753.33
    decalin 389.46
    glycerin 240.93
    diglyme 1994.11
    acrylic acid 692.11
    isopropyl myristate 506.06
    n-butyric acid 1628.55
    acetyl acetate 1515.34
    di(2-ethylhexyl) phthalate 295.31
    ethyl propionate 1446.26
    nitromethane 2468.72
    1,2-diethoxyethane 2307.06
    benzonitrile 1059.86
    trioctyl phosphate 264.29
    1-bromopropane 3215.16
    gamma-valerolactone 3985.73
    n-decanol 268.09
    triethyl phosphate 545.34
    4-methyl-2-pentanol 446.99
    propionitrile 1622.11
    vinylene carbonate 1393.62
    1,1,2-trichlorotrifluoroethane 1955.5
    DMS 857.48
    cumene 314.52
    2-octanol 331.1
    2-hexanone 1996.49
    octyl acetate 558.89
    limonene 849.67
    1,2-dimethoxyethane 2130.75
    ethyl orthosilicate 557.34
    tributyl phosphate 365.21
    diacetone alcohol 1170.45
    N,N-dimethylaniline 517.08
    acrylonitrile 1480.32
    aniline 995.44
    1,3-propanediol 472.48
    bromobenzene 2232.61
    dibromomethane 3967.2
    1,1,2,2-tetrachloroethane 4521.41
    2-methyl-cyclohexyl acetate 992.44
    tetrabutyl urea 488.88
    diisobutyl methanol 569.75
    2-phenylethanol 610.26
    styrene 838.11
    dioctyl adipate 660.42
    dimethyl sulfate 999.1
    ethyl butyrate 1833.65
    methyl lactate 487.75
    butyl lactate 651.35
    diethyl carbonate 914.93
    propanediol butyl ether 510.68
    triethyl orthoformate 1099.59
    p-tert-butyltoluene 395.71
    methyl 4-tert-butylbenzoate 611.39
    morpholine 3848.03
    tert-butylamine 1044.78
    n-dodecanol 215.96
    dimethoxymethane 2205.37
    ethylene carbonate 1362.99
    cyrene 515.1
    2-ethoxyethyl acetate 1385.98
    2-ethylhexyl acetate 1533.68
    1,2,4-trichlorobenzene 1495.04
    4-methylpyridine 2507.88
    dibutyl ether 1514.21
    2,6-dimethyl-4-heptanol 569.75
    DEF 2399.19
    dimethyl isosorbide 1169.64
    tetrachloroethylene 3071.67
    eugenol 491.08
    triacetin 1025.88
    span 80 582.88
    1,4-butanediol 196.19
    1,1-dichloroethane 3878.25
    2-methyl-1-pentanol 554.06
    methyl formate 794.14
    2-methyl-1-butanol 735.48
    n-decane 195.9
    butyronitrile 1754.67
    3,7-dimethyl-1-octanol 474.04
    1-chlorooctane 646.38
    1-chlorotetradecane 218.1
    n-nonane 231.78
    undecane 123.2
    tert-butylcyclohexane 284.33
    cyclooctane 655.25
    cyclopentanol 1734.6
    tetrahydropyran 6049.77
    tert-amyl methyl ether 1220.71
    2,5,8-trioxanonane 1118.43
    1-hexene 1898.24
    2-isopropoxyethanol 672.46
    2,2,2-trifluoroethanol 283.26
    methyl butyrate 1956.73

    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