2-Propylheptanenitrile

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  • Identifiers

    CAS number
    208041-98-9

    Molecular formula
    C10H19N

    SMILES
    CCCCCC(CCC)C#N

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 67.43%
    Citrus 51.82%
    Fruity 47.61%
    Floral 45.8%
    Fatty 45.49%
    Fresh 41.9%
    Waxy 41.71%
    Metallic 39.35%
    Aldehydic 37.4%
    Oily 34.37%

     

    Flavor
    Bland 20.19%
    Delicate 19.94%
    Skunky 19.29%
    Terpentine 18.85%
    Bloody 18.8%
    Diterpene 18.78%
    Glue 18.77%
    Leathery 18.74%
    Slightly waxy 18.74%
    Nitrile 18.72%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.63 (neutral)

    Molecular weight
    153.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    219°C

    Flash point

    • 91.34 ˚C est.

  • Synonyms

    • Heptanenitrile, 2-propyl-
    • 208041-98-9
    • 2-PROPYLHEPTANENITRILE
    • DTXSID6051358
    • 2-Propylheptane nitrile
    • SCHEMBL2182376
    • DTXCID1029960
    • NJABNUVNVZSEGN-UHFFFAOYSA-N

  • Applications

    2-Propylheptanenitrile is primarily used as an industrial intermediate. It acts as a building block in the synthesis of branched aliphatic carboxylic acids (via hydrolysis) that can serve in lubricant and surfactant formulations, and as a precursor to amides, esters, and other nitrile-derived derivatives for specialty polymers and coatings. The compound may also be encountered as a fragrance intermediate or precursor in cosmetic ingredient synthesis, subject to formulation limits and regulatory controls. Additionally, it is sometimes evaluated for use in cleaning and industrial formulation applications where nitrile intermediates are involved; pharmaceutical or electronics applications would depend on local regulations and the specific process.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9860.08
    methanol 10532.65
    isopropanol 8955.04
    water 0.4
    ethyl acetate 12173.09
    n-propanol 8701.78
    acetone 22502.87
    n-butanol 7817.03
    acetonitrile 12519.85
    DMF 13519.24
    toluene 4465.17
    isobutanol 6317.63
    1,4-dioxane 10317.09
    methyl acetate 7790.93
    THF 17859.8
    2-butanone 12143.43
    n-pentanol 4349.56
    sec-butanol 6482.1
    n-hexane 3774.61
    ethylene glycol 1075.33
    NMP 8213.35
    cyclohexane 6503.47
    DMSO 13955.62
    n-butyl acetate 12661.05
    n-octanol 2034.67
    chloroform 18021.76
    n-propyl acetate 7049.2
    acetic acid 6394.9
    dichloromethane 16445.38
    cyclohexanone 20808.31
    propylene glycol 1510.98
    isopropyl acetate 6149.5
    DMAc 4927.46
    2-ethoxyethanol 3445.17
    isopentanol 5443.26
    n-heptane 2467.34
    ethyl formate 6824.9
    1,2-dichloroethane 12439.23
    n-hexanol 6894.6
    2-methoxyethanol 6955.83
    isobutyl acetate 3331.31
    tetrachloromethane 4866.67
    n-pentyl acetate 4856.31
    transcutol 9196.47
    n-heptanol 1990.57
    ethylbenzene 1943.47
    MIBK 4578.92
    2-propoxyethanol 5989.64
    tert-butanol 7695.52
    MTBE 7390.81
    2-butoxyethanol 2687.14
    propionic acid 6435.35
    o-xylene 1793.85
    formic acid 1363.21
    diethyl ether 12321.81
    m-xylene 2285.02
    p-xylene 2550.59
    chlorobenzene 7117.18
    dimethyl carbonate 2039.61
    n-octane 662.37
    formamide 2407.53
    cyclopentanone 17818.58
    2-pentanone 12166.94
    anisole 3064.09
    cyclopentyl methyl ether 9185.14
    gamma-butyrolactone 15027.94
    1-methoxy-2-propanol 5302.66
    pyridine 12250.53
    3-pentanone 7467.94
    furfural 9006.49
    n-dodecane 269.23
    diethylene glycol 2651.83
    diisopropyl ether 3165.68
    tert-amyl alcohol 4932.14
    acetylacetone 9230.6
    n-hexadecane 335.98
    acetophenone 2828.87
    methyl propionate 6668.66
    isopentyl acetate 7096.62
    trichloroethylene 18348.46
    n-nonanol 1539.48
    cyclohexanol 8348.35
    benzyl alcohol 2128.49
    2-ethylhexanol 3827.05
    isooctanol 1497.82
    dipropyl ether 7006.92
    1,2-dichlorobenzene 5090.29
    ethyl lactate 1450.2
    propylene carbonate 7431.79
    n-methylformamide 7582.92
    2-pentanol 5541.76
    n-pentane 2889.99
    1-propoxy-2-propanol 5726.21
    1-methoxy-2-propyl acetate 4890.58
    2-(2-methoxypropoxy) propanol 1386.99
    mesitylene 1444.17
    ε-caprolactone 11445.98
    p-cymene 1277.9
    epichlorohydrin 11644.24
    1,1,1-trichloroethane 13526.99
    2-aminoethanol 2362.51
    morpholine-4-carbaldehyde 6380.66
    sulfolane 13229.61
    2,2,4-trimethylpentane 564.5
    2-methyltetrahydrofuran 14069.27
    n-hexyl acetate 4888.42
    isooctane 557.23
    2-(2-butoxyethoxy)ethanol 2406.76
    sec-butyl acetate 3452.74
    tert-butyl acetate 5286.31
    decalin 1064.25
    glycerin 1444.78
    diglyme 5442.64
    acrylic acid 4556.44
    isopropyl myristate 1447.02
    n-butyric acid 11073.99
    acetyl acetate 5320.19
    di(2-ethylhexyl) phthalate 856.16
    ethyl propionate 4590.28
    nitromethane 12069.35
    1,2-diethoxyethane 5940.35
    benzonitrile 5360.56
    trioctyl phosphate 843.06
    1-bromopropane 10597.55
    gamma-valerolactone 14372.85
    n-decanol 991.36
    triethyl phosphate 1200.93
    4-methyl-2-pentanol 2163.93
    propionitrile 10520.09
    vinylene carbonate 6409.39
    1,1,2-trichlorotrifluoroethane 6607.3
    DMS 2503.89
    cumene 995.11
    2-octanol 1555.56
    2-hexanone 7206.23
    octyl acetate 1708.4
    limonene 2650.84
    1,2-dimethoxyethane 7771.19
    ethyl orthosilicate 1313.81
    tributyl phosphate 1189.24
    diacetone alcohol 3841.69
    N,N-dimethylaniline 1513.08
    acrylonitrile 9559.9
    aniline 4234.6
    1,3-propanediol 3860.23
    bromobenzene 8343.88
    dibromomethane 13417.48
    1,1,2,2-tetrachloroethane 14503.5
    2-methyl-cyclohexyl acetate 2548.15
    tetrabutyl urea 1488.06
    diisobutyl methanol 1936.12
    2-phenylethanol 2547.98
    styrene 3109.35
    dioctyl adipate 1752.97
    dimethyl sulfate 2709.45
    ethyl butyrate 6148.39
    methyl lactate 1840.5
    butyl lactate 2569.12
    diethyl carbonate 2767.14
    propanediol butyl ether 2191.16
    triethyl orthoformate 2940.47
    p-tert-butyltoluene 1207.71
    methyl 4-tert-butylbenzoate 1623.06
    morpholine 12494.31
    tert-butylamine 5714.94
    n-dodecanol 738.18
    dimethoxymethane 6375.59
    ethylene carbonate 6272.88
    cyrene 1229.46
    2-ethoxyethyl acetate 4201.74
    2-ethylhexyl acetate 5670.85
    1,2,4-trichlorobenzene 4729.83
    4-methylpyridine 10552.87
    dibutyl ether 4757.22
    2,6-dimethyl-4-heptanol 1936.12
    DEF 8875.64
    dimethyl isosorbide 2724.29
    tetrachloroethylene 10464.03
    eugenol 1496.22
    triacetin 2685.0
    span 80 1725.45
    1,4-butanediol 1315.68
    1,1-dichloroethane 14968.65
    2-methyl-1-pentanol 2918.93
    methyl formate 5236.95
    2-methyl-1-butanol 4813.66
    n-decane 600.13
    butyronitrile 12308.21
    3,7-dimethyl-1-octanol 1788.97
    1-chlorooctane 2079.56
    1-chlorotetradecane 632.48
    n-nonane 741.82
    undecane 379.8
    tert-butylcyclohexane 832.38
    cyclooctane 1575.24
    cyclopentanol 8399.38
    tetrahydropyran 19090.93
    tert-amyl methyl ether 4071.28
    2,5,8-trioxanonane 2580.05
    1-hexene 8187.33
    2-isopropoxyethanol 2332.35
    2,2,2-trifluoroethanol 1707.47
    methyl butyrate 7438.21

    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