2,12-Tridecadienenitrile

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  • Identifiers

    CAS number
    134849-13-1

    Molecular formula
    C13H21N

    SMILES
    C=CCCCCCCCC/C=C/C#N

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Citrus 69.74%
    Fresh 58.39%
    Aldehydic 54.98%
    Floral 52.49%
    Waxy 50.65%
    Green 50.57%
    Fatty 46.56%
    Fruity 41.94%
    Sweet 41.5%
    Orange 38.55%

     

    Flavor
    Oriental 20.59%
    Low 19.74%
    Diterpene 19.7%
    Delicate 19.37%
    Terpentine 19.35%
    Nitrile 19.28%
    Opoponax 18.45%
    Pumpkin 18.32%
    Sandalwood 18.3%
    Slightly waxy 18.3%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.1

    pKa est.
    6.65 (neutral)

    Molecular weight
    191.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    286°C

    Flash point

    • 133.87 ˚C est.

  • Synonyms

    • 2,12-Tridecadienenitrile
    • 134849-13-1
    • DTXSID6073108
    • RefChem:439959
    • DTXCID1034268
    • (2E)-trideca-2,12-dienenitrile
    • SCHEMBL1608250
    • HATXGQLRJIOVRF-VAWYXSNFSA-N
    • DTXSID801341479
    • 124071-40-5
    • 124071-40-5

  • Applications

    2,12-Tridecadienenitrile (CAS 134849-13-1) is primarily used as an intermediate in organic synthesis; as a dienic nitrile, it may serve as a reactive monomer or co-monomer in specialty polymers and nitrile-containing materials; its conjugated diene functionality enables potential crosslinking and post-polymerization modification in coatings, inks, and adhesives; the nitrile group provides a handle for chemical modifications, making it a useful building block in the synthesis of more complex fine chemicals and it may be evaluated for electronics-related surface coatings, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 478.65
    methanol 477.7
    isopropanol 424.71
    water 0.03
    ethyl acetate 1307.5
    n-propanol 458.47
    acetone 2590.87
    n-butanol 400.06
    acetonitrile 714.43
    DMF 1773.76
    toluene 640.49
    isobutanol 353.55
    1,4-dioxane 1576.73
    methyl acetate 936.22
    THF 3627.51
    2-butanone 1505.78
    n-pentanol 303.55
    sec-butanol 370.2
    n-hexane 328.4
    ethylene glycol 64.81
    NMP 1630.03
    cyclohexane 909.24
    DMSO 3283.43
    n-butyl acetate 1081.41
    n-octanol 177.74
    chloroform 2406.82
    n-propyl acetate 840.84
    acetic acid 525.81
    dichloromethane 2539.36
    cyclohexanone 2462.56
    propylene glycol 140.96
    isopropyl acetate 769.46
    DMAc 1215.87
    2-ethoxyethanol 418.03
    isopentanol 334.46
    n-heptane 271.24
    ethyl formate 485.21
    1,2-dichloroethane 2086.7
    n-hexanol 445.77
    2-methoxyethanol 656.25
    isobutyl acetate 494.3
    tetrachloromethane 498.54
    n-pentyl acetate 538.28
    transcutol 1860.27
    n-heptanol 164.45
    ethylbenzene 258.57
    MIBK 620.83
    2-propoxyethanol 605.18
    tert-butanol 555.13
    MTBE 775.21
    2-butoxyethanol 311.67
    propionic acid 487.23
    o-xylene 282.16
    formic acid 80.18
    diethyl ether 1241.65
    m-xylene 329.21
    p-xylene 324.64
    chlorobenzene 868.65
    dimethyl carbonate 325.07
    n-octane 68.61
    formamide 176.73
    cyclopentanone 2975.65
    2-pentanone 1328.76
    anisole 472.49
    cyclopentyl methyl ether 1561.12
    gamma-butyrolactone 2451.56
    1-methoxy-2-propanol 583.44
    pyridine 1665.16
    3-pentanone 1063.75
    furfural 1302.05
    n-dodecane 34.3
    diethylene glycol 319.69
    diisopropyl ether 399.8
    tert-amyl alcohol 384.52
    acetylacetone 1536.12
    n-hexadecane 42.72
    acetophenone 458.89
    methyl propionate 909.69
    isopentyl acetate 767.52
    trichloroethylene 3001.79
    n-nonanol 162.79
    cyclohexanol 641.21
    benzyl alcohol 268.3
    2-ethylhexanol 348.47
    isooctanol 154.87
    dipropyl ether 969.44
    1,2-dichlorobenzene 734.5
    ethyl lactate 236.31
    propylene carbonate 1012.91
    n-methylformamide 588.0
    2-pentanol 340.13
    n-pentane 242.32
    1-propoxy-2-propanol 582.41
    1-methoxy-2-propyl acetate 755.57
    2-(2-methoxypropoxy) propanol 319.28
    mesitylene 232.9
    ε-caprolactone 1298.22
    p-cymene 185.29
    epichlorohydrin 2139.69
    1,1,1-trichloroethane 1689.45
    2-aminoethanol 149.46
    morpholine-4-carbaldehyde 1065.51
    sulfolane 2873.4
    2,2,4-trimethylpentane 65.84
    2-methyltetrahydrofuran 2102.69
    n-hexyl acetate 573.44
    isooctane 65.17
    2-(2-butoxyethoxy)ethanol 444.8
    sec-butyl acetate 509.61
    tert-butyl acetate 811.59
    decalin 156.83
    glycerin 162.12
    diglyme 1071.1
    acrylic acid 385.26
    isopropyl myristate 226.48
    n-butyric acid 748.44
    acetyl acetate 790.5
    di(2-ethylhexyl) phthalate 160.74
    ethyl propionate 652.06
    nitromethane 1350.22
    1,2-diethoxyethane 1044.51
    benzonitrile 522.05
    trioctyl phosphate 133.18
    1-bromopropane 1330.38
    gamma-valerolactone 1994.34
    n-decanol 120.84
    triethyl phosphate 272.34
    4-methyl-2-pentanol 188.69
    propionitrile 623.57
    vinylene carbonate 773.43
    1,1,2-trichlorotrifluoroethane 1090.76
    DMS 454.76
    cumene 152.89
    2-octanol 129.09
    2-hexanone 875.88
    octyl acetate 261.48
    limonene 360.09
    1,2-dimethoxyethane 1010.67
    ethyl orthosilicate 276.92
    tributyl phosphate 182.75
    diacetone alcohol 586.0
    N,N-dimethylaniline 271.33
    acrylonitrile 644.3
    aniline 514.6
    1,3-propanediol 243.95
    bromobenzene 1105.18
    dibromomethane 1888.97
    1,1,2,2-tetrachloroethane 2352.29
    2-methyl-cyclohexyl acetate 477.73
    tetrabutyl urea 238.66
    diisobutyl methanol 241.91
    2-phenylethanol 302.84
    styrene 388.27
    dioctyl adipate 328.53
    dimethyl sulfate 616.71
    ethyl butyrate 801.29
    methyl lactate 288.54
    butyl lactate 308.05
    diethyl carbonate 437.58
    propanediol butyl ether 266.73
    triethyl orthoformate 515.71
    p-tert-butyltoluene 176.79
    methyl 4-tert-butylbenzoate 329.32
    morpholine 1761.53
    tert-butylamine 392.78
    n-dodecanol 97.39
    dimethoxymethane 1146.79
    ethylene carbonate 718.21
    cyrene 317.43
    2-ethoxyethyl acetate 647.48
    2-ethylhexyl acetate 643.91
    1,2,4-trichlorobenzene 790.38
    4-methylpyridine 1205.08
    dibutyl ether 583.6
    2,6-dimethyl-4-heptanol 241.91
    DEF 1078.41
    dimethyl isosorbide 681.7
    tetrachloroethylene 1582.34
    eugenol 271.37
    triacetin 545.13
    span 80 310.76
    1,4-butanediol 108.63
    1,1-dichloroethane 1727.4
    2-methyl-1-pentanol 243.22
    methyl formate 459.04
    2-methyl-1-butanol 304.86
    n-decane 70.85
    butyronitrile 645.48
    3,7-dimethyl-1-octanol 209.03
    1-chlorooctane 255.36
    1-chlorotetradecane 91.61
    n-nonane 80.74
    undecane 46.89
    tert-butylcyclohexane 110.82
    cyclooctane 233.69
    cyclopentanol 744.29
    tetrahydropyran 2489.9
    tert-amyl methyl ether 500.96
    2,5,8-trioxanonane 656.46
    1-hexene 664.68
    2-isopropoxyethanol 338.33
    2,2,2-trifluoroethanol 171.12
    methyl butyrate 863.8

    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