Heptanenitrile

Overview IFRA Request a quote

  • Identifiers

    CAS number
    629-08-3

    Molecular formula
    C7H13N

    SMILES
    CCCCCCC#N

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 77.19%
    Fatty 69.29%
    Floral 53.01%
    Fresh 49.85%
    Waxy 44.76%
    Citrus 44.17%
    Aldehydic 42.66%
    Fruity 38.74%
    Oily 37.84%
    Metallic 33.95%

     

    Flavor
    Skunky 19.6%
    Glue 19.25%
    Nitrile 19.13%
    Delicate 18.99%
    Bloody 18.86%
    Terpentine 18.82%
    Creosote 18.67%
    Slightly waxy 18.63%
    Thymol 18.58%
    Leathery 18.55%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.3 (weak base)

    Molecular weight
    111.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    182°C

    Flash point

    • 64.16 ˚C est.

  • Synonyms

    • HEPTANENITRILE
    • 629-08-3
    • Heptanonitrile
    • Enanthonitrile
    • Hexyl cyanide
    • 1-Cyanohexane
    • n-Heptanenitrile
    • 1-Heptanonitrile
    • Heptyl nitrile
    • n-Hexyl cyanide
    • 1-Heptanitrile
    • 1-heptanenitrile
    • UNII-UA4Z3QT98A
    • NSC 2172
    • EINECS 211-071-4
    • UA4Z3QT98A
    • DTXSID0021599
    • AI3-28301
    • NSC-2172
    • DTXCID401599
    • SDAXRHHPNYTELL-UHFFFAOYSA-
    • Heptane1nitrile
    • 1Cyanohexane
    • RefChem:145666
    • 211-071-4
    • InChI=1/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
    • SDAXRHHPNYTELL-UHFFFAOYSA-N
    • Heptane-1-nitrile
    • MFCD00039503
    • n-Heptanoic acid nitrile
    • Heptane nitrile
    • SCHEMBL59291
    • SCHEMBL130440
    • SCHEMBL130441
    • SCHEMBL2578371
    • SCHEMBL4684387
    • SCHEMBL6835482
    • SCHEMBL8011581
    • SCHEMBL8011659
    • SCHEMBL8012307
    • SCHEMBL9430984
    • CHEMBL1231869
    • SCHEMBL18632184
    • SCHEMBL18632254
    • NSC2172
    • Tox21_200526
    • SBB060052
    • AKOS009157585
    • NCGC00248675-01
    • NCGC00258080-01
    • BS-42428
    • CAS-629-08-3
    • DB-054326
    • H0883
    • NS00022578
    • ST51046305
    • EN300-99427
    • D90969
    • Q27290979
    • CNX
    • 629-08-3

  • Applications

    Heptanenitrile (CAS 629-08-3) is an aliphatic nitrile commonly used as an intermediate in organic synthesis and as a solvent in various industrial manufacturing processes. It serves as a feedstock for reactions that produce amines and carboxylic acids upon hydrolysis and can participate in polymer and coating formulations. Hydrolysis yields heptanoic acid, a carboxylic acid used as a precursor for esters and additives in flavors and plastics. In addition, it can act as a building block for specialty polymers and as a solvent component in cleaning and formulation applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3610.7
    methanol 5002.92
    isopropanol 2325.16
    water 2.9
    ethyl acetate 4050.75
    n-propanol 2735.68
    acetone 13550.63
    n-butanol 2183.99
    acetonitrile 4924.39
    DMF 9238.77
    toluene 1734.5
    isobutanol 1756.04
    1,4-dioxane 4758.21
    methyl acetate 3670.32
    THF 10849.68
    2-butanone 6488.97
    n-pentanol 1398.62
    sec-butanol 1709.44
    n-hexane 776.45
    ethylene glycol 1007.4
    NMP 9439.92
    cyclohexane 1334.37
    DMSO 18875.38
    n-butyl acetate 4177.19
    n-octanol 706.97
    chloroform 8064.78
    n-propyl acetate 2957.87
    acetic acid 4822.07
    dichloromethane 8463.23
    cyclohexanone 10160.9
    propylene glycol 1014.24
    isopropyl acetate 1955.72
    DMAc 3791.51
    2-ethoxyethanol 1801.7
    isopentanol 1500.3
    n-heptane 436.61
    ethyl formate 2786.51
    1,2-dichloroethane 6490.07
    n-hexanol 1693.25
    2-methoxyethanol 3648.09
    isobutyl acetate 1323.81
    tetrachloromethane 2041.5
    n-pentyl acetate 1714.8
    transcutol 6870.67
    n-heptanol 604.06
    ethylbenzene 752.57
    MIBK 1737.91
    2-propoxyethanol 2604.36
    tert-butanol 2329.54
    MTBE 2134.86
    2-butoxyethanol 1170.49
    propionic acid 3377.1
    o-xylene 803.43
    formic acid 1766.82
    diethyl ether 3138.67
    m-xylene 897.8
    p-xylene 1061.67
    chlorobenzene 3575.79
    dimethyl carbonate 1261.51
    n-octane 125.38
    formamide 3088.42
    cyclopentanone 13835.7
    2-pentanone 4973.75
    anisole 1681.14
    cyclopentyl methyl ether 4557.87
    gamma-butyrolactone 11612.7
    1-methoxy-2-propanol 2447.1
    pyridine 6742.51
    3-pentanone 3733.15
    furfural 7502.44
    n-dodecane 63.33
    diethylene glycol 1630.0
    diisopropyl ether 774.85
    tert-amyl alcohol 1597.33
    acetylacetone 5091.96
    n-hexadecane 76.98
    acetophenone 1725.99
    methyl propionate 3082.22
    isopentyl acetate 2485.77
    trichloroethylene 11384.88
    n-nonanol 533.34
    cyclohexanol 2499.99
    benzyl alcohol 1114.75
    2-ethylhexanol 1037.96
    isooctanol 455.16
    dipropyl ether 2005.51
    1,2-dichlorobenzene 2814.25
    ethyl lactate 756.17
    propylene carbonate 4327.51
    n-methylformamide 5339.62
    2-pentanol 1346.09
    n-pentane 493.87
    1-propoxy-2-propanol 2089.56
    1-methoxy-2-propyl acetate 2316.6
    2-(2-methoxypropoxy) propanol 890.98
    mesitylene 530.18
    ε-caprolactone 5543.76
    p-cymene 494.99
    epichlorohydrin 7704.36
    1,1,1-trichloroethane 5443.35
    2-aminoethanol 1506.6
    morpholine-4-carbaldehyde 5055.91
    sulfolane 15009.52
    2,2,4-trimethylpentane 153.32
    2-methyltetrahydrofuran 7444.43
    n-hexyl acetate 2093.35
    isooctane 122.33
    2-(2-butoxyethoxy)ethanol 1471.81
    sec-butyl acetate 1331.15
    tert-butyl acetate 2029.07
    decalin 335.0
    glycerin 1224.96
    diglyme 3211.54
    acrylic acid 3282.12
    isopropyl myristate 558.66
    n-butyric acid 3931.22
    acetyl acetate 2474.65
    di(2-ethylhexyl) phthalate 490.81
    ethyl propionate 2000.32
    nitromethane 10533.65
    1,2-diethoxyethane 2684.02
    benzonitrile 2562.83
    trioctyl phosphate 386.49
    1-bromopropane 3350.56
    gamma-valerolactone 10104.39
    n-decanol 365.76
    triethyl phosphate 633.54
    4-methyl-2-pentanol 575.13
    propionitrile 3363.48
    vinylene carbonate 3645.44
    1,1,2-trichlorotrifluoroethane 4824.98
    DMS 1664.02
    cumene 406.86
    2-octanol 462.05
    2-hexanone 3313.18
    octyl acetate 742.07
    limonene 936.57
    1,2-dimethoxyethane 3476.88
    ethyl orthosilicate 630.78
    tributyl phosphate 637.4
    diacetone alcohol 1915.81
    N,N-dimethylaniline 832.19
    acrylonitrile 4585.25
    aniline 2407.35
    1,3-propanediol 1918.94
    bromobenzene 3907.51
    dibromomethane 5869.32
    1,1,2,2-tetrachloroethane 7688.4
    2-methyl-cyclohexyl acetate 1214.4
    tetrabutyl urea 808.43
    diisobutyl methanol 563.0
    2-phenylethanol 1188.48
    styrene 1267.69
    dioctyl adipate 877.09
    dimethyl sulfate 2482.39
    ethyl butyrate 2096.26
    methyl lactate 1123.85
    butyl lactate 1163.51
    diethyl carbonate 1095.2
    propanediol butyl ether 1310.29
    triethyl orthoformate 1145.69
    p-tert-butyltoluene 450.43
    methyl 4-tert-butylbenzoate 912.86
    morpholine 5894.45
    tert-butylamine 1530.8
    n-dodecanol 268.18
    dimethoxymethane 3420.2
    ethylene carbonate 3069.06
    cyrene 932.78
    2-ethoxyethyl acetate 2186.42
    2-ethylhexyl acetate 2045.9
    1,2,4-trichlorobenzene 3088.86
    4-methylpyridine 5372.59
    dibutyl ether 1545.78
    2,6-dimethyl-4-heptanol 563.0
    DEF 3869.59
    dimethyl isosorbide 1961.77
    tetrachloroethylene 5701.65
    eugenol 953.19
    triacetin 1606.01
    span 80 997.43
    1,4-butanediol 717.35
    1,1-dichloroethane 5651.93
    2-methyl-1-pentanol 990.23
    methyl formate 3748.88
    2-methyl-1-butanol 1443.18
    n-decane 134.18
    butyronitrile 3260.81
    3,7-dimethyl-1-octanol 692.66
    1-chlorooctane 665.97
    1-chlorotetradecane 191.39
    n-nonane 160.01
    undecane 88.47
    tert-butylcyclohexane 267.66
    cyclooctane 325.38
    cyclopentanol 3845.65
    tetrahydropyran 7167.35
    tert-amyl methyl ether 1305.32
    2,5,8-trioxanonane 1718.44
    1-hexene 1792.05
    2-isopropoxyethanol 1115.32
    2,2,2-trifluoroethanol 1439.82
    methyl butyrate 3097.53

    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