Neral nitrile

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  • Identifiers

    CAS number
    31983-27-4

    Molecular formula
    C10H15N

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

    Safety labels

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Citrus 80.59%
    Fruity 71.77%
    Lemon 62.24%
    Sweet 60.19%
    Green 58.35%
    Fresh 55.25%
    Floral 52.37%
    Aldehydic 41.88%
    Metallic 40.14%
    Waxy 38.87%

     

    Flavor
    Woody 36.01%
    Herbal 34.77%
    Citrus 34.19%
    Balsam 32.14%
    Wood 32.0%
    Spicy 30.81%
    Sweet 28.36%
    Balsamic 27.14%
    Herb 25.87%
    Oriental 25.06%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    8.27 (weak base)

    Molecular weight
    149.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    226°C

    Flash point

    • 99.08 ˚C est.

  • Synonyms

    • Neral nitrile
    • 31983-27-4
    • (2Z)-3,7-dimethylocta-2,6-dienenitrile
    • (Z)-3,7-DIMETHYL-2,6-OCTADIENENITRILE
    • 2,6-Octadienenitrile, 3,7-dimethyl-, (2Z)-
    • H0A28Q5S6U
    • DTXSID0044816
    • 2,6-Octadienenitrile, 3,7-dimethyl-, (Z)-
    • EINECS 250-883-3
    • cis-3,7-Dimethyl-2,6-octadienenitrile
    • (Z)-3,7-Dimethylocta-2,6-dienenitrile
    • DTXCID8024816
    • UNII-H0A28Q5S6U
    • Neryl nitrile
    • SCHEMBL1472323
    • CHEMBL3188973
    • Tox21_301273
    • NCGC00256282-01
    • (2Z)-3,7-Dimethyl-2,6-octadienenitrile
    • CAS-31983-27-4
    • NS00084434
    • (3E)-4,7-Dimethyl-3,6-octadienenitrile #
    • Q27279405

  • Applications

    Neral nitrile (CAS 31983-27-4) is commonly used as a chemical intermediate and fragrance-related precursor in aroma-chemical synthesis. In perfumery and cosmetics, it may function as an odorant or building block for downstream aroma compounds, contributing to fragrance profiles in personal care products. It can also find application in household products and air-care formulations as a specialty odorant ingredient. In industrial manufacturing, it serves as a reactive intermediate for the synthesis of more complex aroma chemicals or adducts used in coatings, inks, and other fragrance-containing formulations. Additionally, it may be evaluated for fragrance research and development under appropriate regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 303.74
    methanol 365.23
    isopropanol 240.5
    water 1.13
    ethyl acetate 378.56
    n-propanol 250.25
    acetone 627.43
    n-butanol 232.65
    acetonitrile 413.37
    DMF 724.6
    toluene 235.16
    isobutanol 175.65
    1,4-dioxane 749.66
    methyl acetate 337.22
    THF 1007.44
    2-butanone 406.65
    n-pentanol 153.99
    sec-butanol 203.83
    n-hexane 118.75
    ethylene glycol 88.46
    NMP 655.56
    cyclohexane 265.65
    DMSO 557.39
    n-butyl acetate 376.81
    n-octanol 147.78
    chloroform 1089.25
    n-propyl acetate 231.92
    acetic acid 405.13
    dichloromethane 653.38
    cyclohexanone 642.64
    propylene glycol 154.4
    isopropyl acetate 224.21
    DMAc 544.93
    2-ethoxyethanol 197.32
    isopentanol 160.62
    n-heptane 134.36
    ethyl formate 220.82
    1,2-dichloroethane 369.78
    n-hexanol 322.63
    2-methoxyethanol 344.84
    isobutyl acetate 155.92
    tetrachloromethane 222.1
    n-pentyl acetate 185.48
    transcutol 796.56
    n-heptanol 141.42
    ethylbenzene 114.06
    MIBK 175.19
    2-propoxyethanol 353.83
    tert-butanol 294.71
    MTBE 272.06
    2-butoxyethanol 198.62
    propionic acid 288.97
    o-xylene 135.92
    formic acid 120.9
    diethyl ether 358.89
    m-xylene 149.12
    p-xylene 167.25
    chlorobenzene 308.3
    dimethyl carbonate 153.69
    n-octane 37.78
    formamide 171.09
    cyclopentanone 722.9
    2-pentanone 335.12
    anisole 225.38
    cyclopentyl methyl ether 424.6
    gamma-butyrolactone 676.24
    1-methoxy-2-propanol 288.07
    pyridine 588.01
    3-pentanone 286.81
    furfural 525.0
    n-dodecane 26.2
    diethylene glycol 241.12
    diisopropyl ether 123.97
    tert-amyl alcohol 208.97
    acetylacetone 401.19
    n-hexadecane 30.22
    acetophenone 207.55
    methyl propionate 282.03
    isopentyl acetate 287.61
    trichloroethylene 758.06
    n-nonanol 131.92
    cyclohexanol 299.15
    benzyl alcohol 157.21
    2-ethylhexanol 191.89
    isooctanol 108.31
    dipropyl ether 324.71
    1,2-dichlorobenzene 251.73
    ethyl lactate 124.44
    propylene carbonate 416.27
    n-methylformamide 285.87
    2-pentanol 168.22
    n-pentane 99.56
    1-propoxy-2-propanol 314.78
    1-methoxy-2-propyl acetate 315.51
    2-(2-methoxypropoxy) propanol 215.26
    mesitylene 101.9
    ε-caprolactone 430.55
    p-cymene 106.67
    epichlorohydrin 506.47
    1,1,1-trichloroethane 523.24
    2-aminoethanol 164.12
    morpholine-4-carbaldehyde 517.55
    sulfolane 657.76
    2,2,4-trimethylpentane 33.95
    2-methyltetrahydrofuran 637.61
    n-hexyl acetate 278.86
    isooctane 26.74
    2-(2-butoxyethoxy)ethanol 275.63
    sec-butyl acetate 158.58
    tert-butyl acetate 244.2
    decalin 66.7
    glycerin 164.69
    diglyme 550.6
    acrylic acid 272.92
    isopropyl myristate 128.24
    n-butyric acid 369.22
    acetyl acetate 297.59
    di(2-ethylhexyl) phthalate 117.0
    ethyl propionate 199.52
    nitromethane 600.84
    1,2-diethoxyethane 335.8
    benzonitrile 263.42
    trioctyl phosphate 88.0
    1-bromopropane 282.05
    gamma-valerolactone 657.83
    n-decanol 99.49
    triethyl phosphate 133.73
    4-methyl-2-pentanol 88.89
    propionitrile 297.21
    vinylene carbonate 360.36
    1,1,2-trichlorotrifluoroethane 488.49
    DMS 248.87
    cumene 79.54
    2-octanol 96.36
    2-hexanone 239.06
    octyl acetate 161.77
    limonene 191.41
    1,2-dimethoxyethane 401.16
    ethyl orthosilicate 131.66
    tributyl phosphate 105.68
    diacetone alcohol 244.0
    N,N-dimethylaniline 152.71
    acrylonitrile 305.3
    aniline 245.05
    1,3-propanediol 175.32
    bromobenzene 326.25
    dibromomethane 479.3
    1,1,2,2-tetrachloroethane 680.77
    2-methyl-cyclohexyl acetate 218.64
    tetrabutyl urea 135.53
    diisobutyl methanol 119.99
    2-phenylethanol 200.12
    styrene 153.32
    dioctyl adipate 179.14
    dimethyl sulfate 216.15
    ethyl butyrate 269.19
    methyl lactate 172.77
    butyl lactate 152.9
    diethyl carbonate 190.77
    propanediol butyl ether 205.07
    triethyl orthoformate 206.4
    p-tert-butyltoluene 109.98
    methyl 4-tert-butylbenzoate 202.31
    morpholine 721.02
    tert-butylamine 219.08
    n-dodecanol 80.2
    dimethoxymethane 329.19
    ethylene carbonate 312.32
    cyrene 195.35
    2-ethoxyethyl acetate 244.75
    2-ethylhexyl acetate 251.99
    1,2,4-trichlorobenzene 310.64
    4-methylpyridine 445.98
    dibutyl ether 221.03
    2,6-dimethyl-4-heptanol 119.99
    DEF 322.12
    dimethyl isosorbide 385.73
    tetrachloroethylene 450.33
    eugenol 189.01
    triacetin 297.27
    span 80 237.61
    1,4-butanediol 82.24
    1,1-dichloroethane 455.36
    2-methyl-1-pentanol 118.19
    methyl formate 221.26
    2-methyl-1-butanol 154.34
    n-decane 44.97
    butyronitrile 306.7
    3,7-dimethyl-1-octanol 137.93
    1-chlorooctane 131.68
    1-chlorotetradecane 57.7
    n-nonane 47.44
    undecane 32.23
    tert-butylcyclohexane 56.21
    cyclooctane 78.76
    cyclopentanol 316.81
    tetrahydropyran 795.83
    tert-amyl methyl ether 189.04
    2,5,8-trioxanonane 381.0
    1-hexene 222.32
    2-isopropoxyethanol 156.88
    2,2,2-trifluoroethanol 151.24
    methyl butyrate 254.45

    Scent© AI

1 4

IFRA standard 51

Recommendation
Prohibition
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0 %
Category 2
Products applied to the axillae
 0 % Category 7B
Leave-on products applied to the hair with some hand contact
 0 %
Category 3
Products applied to the face/body using fingertips
 0 % Category 8
Products with significant anogenital exposure
 0 %
Category 4
Products related to fine fragrance
 0 % Category 9
Products with body and hand exposure, primarily rinse off
 0 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0 % Category 10A
Household care products with mostly hand contact
 0 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0 %
Category 5D
Baby Creams, baby Oils and baby talc
 0 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0 %
Category 6
Products with oral and lip exposure
 0 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 0 %

Prohibition
Geranyl nitrile should not be used as a fragrance ingredient.