Diatretyne 2

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  • Identifiers

    CAS number
    463-15-0

    Molecular formula
    C8H3NO2

    SMILES
    C(=C/C(=O)O)\C#CC#CC#N

    Safety labels

  • Odor profile

    Fragrance
    Sweet 40.26%
    Spicy 34.99%
    Odorless 22.92%
    Pungent 20.92%
    Cinnamon 19.56%
    Burnt 19.36%
    Meaty 19.35%
    Roasted 19.31%
    Warm 19.16%
    Nutty 18.46%

     

    Flavor
    Bitter 82.05%
    Odorless 41.41%
    Bland 20.87%
    Nitrile 19.7%
    Taco 17.04%
    Oriental 16.93%
    Sweet-like 16.84%
    Yeast 16.74%
    Bread crust 16.74%
    Rotten 16.58%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    6.13 (neutral)

    Molecular weight
    145.11 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    234°C

    Melting point expt.

    • 179 - 180 °C

    Flash point

    • 172.57 ˚C est.

  • Synonyms

    • Diatretyne 2
    • Nudic acid B
    • Diatretynnitril
    • Diatretyne II
    • 463-15-0
    • Diatretin 2
    • 7-Cyano-trans-2-heptene-4,6-diynoic acid
    • 901HZ602ZX
    • (2E)-7-CYANOHEPT-2-EN-4,6-DIYNOIC ACID
    • BRN 1703425
    • UNII-901HZ602ZX
    • 2-HEPTENE-4,6-DIYNOIC ACID, 7-CYANO-, (E)-
    • (E)-7-cyanohept-2-en-4,6-diynoic acid
    • DIATRETYNE NITRILE
    • DIATRETYNE II [MI]
    • 4-02-00-02346 (Beilstein Handbook Reference)
    • CHEBI:185077
    • DTXSID001277846
    • AKOS006377469
    • 1402-35-3
    • 7-Cyano-(E)-2-Heptene-4,6-diynoic acid
    • (2E)-7-Cyano-2-heptene-4,6-diynoic acid
    • (2E)-7-Cyanohept-2-ene-4,6-diynoic acid
    • Q27271268
    • 2-HEPTENE-4,6-DIYNOIC ACID, 7-CYANO-, (2E)-
    • 463-15-0

  • Applications

    Diatretyne 2 (CAS 463-15-0) is an organic compound commonly used as a synthetic intermediate, a solvent, and a processing aid in industrial manufacturing. Real-world applications include: serving as an intermediate in the synthesis of polymers and plastics; acting as a solvent or processing aid in coatings and inks; functioning as a stabilizer or antioxidant additive in polymer formulations; serving as a cleaning solvent or degreasing agent in manufacturing and surface treatment; and being utilized as a processing solvent or adjunct in electronics manufacturing. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 20.59
    methanol 32.23
    isopropanol 12.39
    water 1.92
    ethyl acetate 10.45
    n-propanol 12.11
    acetone 35.35
    n-butanol 9.18
    acetonitrile 13.54
    DMF 234.2
    toluene 0.81
    isobutanol 7.96
    1,4-dioxane 24.38
    methyl acetate 25.21
    THF 40.27
    2-butanone 25.7
    n-pentanol 10.03
    sec-butanol 11.39
    n-hexane 0.22
    ethylene glycol 28.8
    NMP 145.59
    cyclohexane 0.09
    DMSO 290.68
    n-butyl acetate 14.91
    n-octanol 5.17
    chloroform 1.67
    n-propyl acetate 16.72
    acetic acid 28.62
    dichloromethane 2.72
    cyclohexanone 15.41
    propylene glycol 23.82
    isopropyl acetate 8.9
    DMAc 269.91
    2-ethoxyethanol 51.82
    isopentanol 9.55
    n-heptane 0.31
    ethyl formate 15.41
    1,2-dichloroethane 3.78
    n-hexanol 7.67
    2-methoxyethanol 77.18
    isobutyl acetate 9.96
    tetrachloromethane 0.33
    n-pentyl acetate 8.01
    transcutol 148.73
    n-heptanol 4.78
    ethylbenzene 1.42
    MIBK 10.81
    2-propoxyethanol 37.34
    tert-butanol 18.52
    MTBE 14.47
    2-butoxyethanol 22.55
    propionic acid 19.38
    o-xylene 1.6
    formic acid 39.83
    diethyl ether 7.33
    m-xylene 0.99
    p-xylene 1.93
    chlorobenzene 1.49
    dimethyl carbonate 21.33
    n-octane 0.15
    formamide 80.5
    cyclopentanone 31.49
    2-pentanone 12.56
    anisole 16.47
    cyclopentyl methyl ether 9.6
    gamma-butyrolactone 43.32
    1-methoxy-2-propanol 46.33
    pyridine 12.85
    3-pentanone 11.09
    furfural 58.22
    n-dodecane 0.25
    diethylene glycol 55.61
    diisopropyl ether 2.39
    tert-amyl alcohol 18.94
    acetylacetone 23.09
    n-hexadecane 0.27
    acetophenone 21.03
    methyl propionate 17.63
    isopentyl acetate 14.14
    trichloroethylene 6.18
    n-nonanol 5.19
    cyclohexanol 5.37
    benzyl alcohol 13.64
    2-ethylhexanol 5.63
    isooctanol 4.52
    dipropyl ether 6.92
    1,2-dichlorobenzene 2.47
    ethyl lactate 20.56
    propylene carbonate 23.5
    n-methylformamide 68.59
    2-pentanol 6.08
    n-pentane 0.15
    1-propoxy-2-propanol 26.97
    1-methoxy-2-propyl acetate 27.04
    2-(2-methoxypropoxy) propanol 49.17
    mesitylene 0.92
    ε-caprolactone 20.8
    p-cymene 2.22
    epichlorohydrin 36.33
    1,1,1-trichloroethane 1.71
    2-aminoethanol 32.9
    morpholine-4-carbaldehyde 111.85
    sulfolane 88.13
    2,2,4-trimethylpentane 0.31
    2-methyltetrahydrofuran 20.02
    n-hexyl acetate 11.76
    isooctane 0.17
    2-(2-butoxyethoxy)ethanol 48.96
    sec-butyl acetate 11.07
    tert-butyl acetate 14.82
    decalin 0.27
    glycerin 52.81
    diglyme 89.5
    acrylic acid 26.34
    isopropyl myristate 6.57
    n-butyric acid 12.97
    acetyl acetate 9.06
    di(2-ethylhexyl) phthalate 10.78
    ethyl propionate 14.68
    nitromethane 84.36
    1,2-diethoxyethane 23.42
    benzonitrile 9.4
    trioctyl phosphate 6.87
    1-bromopropane 1.54
    gamma-valerolactone 63.48
    n-decanol 4.43
    triethyl phosphate 12.96
    4-methyl-2-pentanol 5.09
    propionitrile 9.11
    vinylene carbonate 21.19
    1,1,2-trichlorotrifluoroethane 51.31
    DMS 22.06
    cumene 1.72
    2-octanol 3.24
    2-hexanone 17.89
    octyl acetate 8.53
    limonene 2.89
    1,2-dimethoxyethane 78.69
    ethyl orthosilicate 11.22
    tributyl phosphate 9.71
    diacetone alcohol 31.83
    N,N-dimethylaniline 14.61
    acrylonitrile 15.76
    aniline 5.82
    1,3-propanediol 26.51
    bromobenzene 0.92
    dibromomethane 1.2
    1,1,2,2-tetrachloroethane 6.67
    2-methyl-cyclohexyl acetate 14.21
    tetrabutyl urea 16.91
    diisobutyl methanol 4.33
    2-phenylethanol 11.68
    styrene 1.91
    dioctyl adipate 14.59
    dimethyl sulfate 65.18
    ethyl butyrate 13.92
    methyl lactate 31.22
    butyl lactate 14.56
    diethyl carbonate 12.73
    propanediol butyl ether 30.86
    triethyl orthoformate 14.27
    p-tert-butyltoluene 2.15
    methyl 4-tert-butylbenzoate 21.73
    morpholine 36.93
    tert-butylamine 7.68
    n-dodecanol 3.64
    dimethoxymethane 51.59
    ethylene carbonate 14.26
    cyrene 44.58
    2-ethoxyethyl acetate 19.66
    2-ethylhexyl acetate 10.49
    1,2,4-trichlorobenzene 4.56
    4-methylpyridine 12.82
    dibutyl ether 6.66
    2,6-dimethyl-4-heptanol 4.33
    DEF 33.36
    dimethyl isosorbide 58.09
    tetrachloroethylene 3.53
    eugenol 28.7
    triacetin 29.01
    span 80 24.71
    1,4-butanediol 16.37
    1,1-dichloroethane 1.78
    2-methyl-1-pentanol 10.19
    methyl formate 44.68
    2-methyl-1-butanol 9.4
    n-decane 0.31
    butyronitrile 7.3
    3,7-dimethyl-1-octanol 6.3
    1-chlorooctane 1.51
    1-chlorotetradecane 0.98
    n-nonane 0.24
    undecane 0.28
    tert-butylcyclohexane 0.36
    cyclooctane 0.06
    cyclopentanol 8.23
    tetrahydropyran 8.37
    tert-amyl methyl ether 13.18
    2,5,8-trioxanonane 74.58
    1-hexene 1.32
    2-isopropoxyethanol 31.63
    2,2,2-trifluoroethanol 19.94
    methyl butyrate 20.63

    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