Valeronitrile

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  • Identifiers

    CAS number
    110-59-8

    Molecular formula
    C5H9N

    SMILES
    CCCCC#N

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1883.0

  • Odor profile

    Green 66.9%
    Fatty 58.8%
    Floral 47.58%
    Cheesy 35.31%
    Oily 34.49%
    Fresh 32.36%
    Fruity 31.55%
    Aldehydic 28.98%
    Fishy 28.4%
    Vegetable 28.26%

    Scent© AI

  • Properties

    XLogP3-AA
    1.1

    Molecular weight
    83.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -141 °F (NTP, 1992)
    • -96.2 °C

    Boiling point

    • 282 to 286 °F at 760 mmHg (NTP, 1992)
    • 141.00 to 142.00 °C. @ 760.00 mm Hg

    Flash point est.
    36.77 ˚C

    Flash point expt.

    • 105 °F (NTP, 1992)

    Solubility expt.

    • 1 to 5 mg/mL at 72.5 °F (NTP, 1992)

  • Synonyms

    • VALERONITRILE
    • Pentanenitrile
    • 110-59-8
    • Butyl cyanide
    • 1-Cyanobutane
    • 1-Butyl cyanide
    • n-Valeronitrile
    • n-BUTYL CYANIDE
    • Pentanonitrile
    • n-Pentanenitrile
    • EINECS 203-781-8
    • CCRIS 6114
    • BRN 1736706
    • AI3-30052
    • Butane, 1-cyano-
    • DTXSID3026275
    • X44H3R47D4
    • VALERONITRILE [MI]
    • DTXCID106275
    • EC 203-781-8
    • 4-02-00-00875 (Beilstein Handbook Reference)
    • VALPROIC ACID IMPURITY H [EP IMPURITY]
    • 1-cyano-butane
    • UNII-X44H3R47D4
    • VALPROIC ACID IMPURITY H (EP IMPURITY)
    • MFCD00001974
    • nValeronitrile
    • 1Cyanobutane
    • 1Butyl cyanide
    • Valeronitrile, 8CI
    • Pentanenitrile, 9CI
    • Valeronitrile, 99.5%
    • CH3(CH2)3CN
    • Pentanenitrile (Valeronitrile)
    • PENTANOIC ACID, NITRILE
    • CHEMBL1503158
    • CHEBI:192304
    • Tox21_200282
    • AKOS000200376
    • NCGC00091673-01
    • NCGC00091673-02
    • NCGC00257836-01
    • CAS-110-59-8
    • DB-040932
    • NS00006512
    • V0008
    • EN300-27280
    • A802223
    • Q27293542
    • F0001-0220
    • Pentanenitrile; Valproic Acid Imp. H (EP); Valeronitrile; Valproic Acid Impurity H
    • 203-781-8

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 347.45
    methanol 530.94
    isopropanol 245.69
    water 2.13
    ethyl acetate 271.09
    n-propanol 274.77
    acetone 558.67
    n-butanol 209.1
    acetonitrile 321.94
    DMF 1108.54
    toluene 118.9
    isobutanol 173.99
    1,4-dioxane 418.51
    methyl acetate 288.66
    THF 563.67
    2-butanone 317.16
    n-pentanol 127.45
    sec-butanol 170.74
    n-hexane 48.75
    ethylene glycol 221.91
    NMP 733.83
    cyclohexane 90.44
    DMSO 882.11
    n-butyl acetate 324.32
    n-octanol 125.13
    chloroform 916.53
    n-propyl acetate 170.15
    acetic acid 536.32
    dichloromethane 615.1
    cyclohexanone 499.87
    propylene glycol 247.29
    isopropyl acetate 147.05
    DMAc 503.65
    2-ethoxyethanol 188.22
    isopentanol 140.93
    n-heptane 55.82
    ethyl formate 230.48
    1,2-dichloroethane 380.64
    n-hexanol 253.52
    2-methoxyethanol 444.15
    isobutyl acetate 111.01
    tetrachloromethane 177.19
    n-pentyl acetate 163.76
    transcutol 728.54
    n-heptanol 104.55
    ethylbenzene 65.33
    MIBK 119.71
    2-propoxyethanol 351.66
    tert-butanol 233.14
    MTBE 136.01
    2-butoxyethanol 191.25
    propionic acid 410.6
    o-xylene 73.23
    formic acid 205.75
    diethyl ether 165.22
    m-xylene 76.94
    p-xylene 95.23
    chlorobenzene 280.45
    dimethyl carbonate 149.84
    n-octane 19.57
    formamide 248.24
    cyclopentanone 650.43
    2-pentanone 250.78
    anisole 152.97
    cyclopentyl methyl ether 226.2
    gamma-butyrolactone 691.36
    1-methoxy-2-propanol 326.79
    pyridine 495.5
    3-pentanone 196.27
    furfural 672.6
    n-dodecane 16.51
    diethylene glycol 315.4
    diisopropyl ether 48.28
    tert-amyl alcohol 152.14
    acetylacetone 344.24
    n-hexadecane 18.22
    acetophenone 165.69
    methyl propionate 250.87
    isopentyl acetate 221.26
    trichloroethylene 811.2
    n-nonanol 104.04
    cyclohexanol 205.72
    benzyl alcohol 139.69
    2-ethylhexanol 139.98
    isooctanol 82.14
    dipropyl ether 171.89
    1,2-dichlorobenzene 256.94
    ethyl lactate 119.19
    propylene carbonate 380.24
    n-methylformamide 465.55
    2-pentanol 129.73
    n-pentane 36.4
    1-propoxy-2-propanol 286.74
    1-methoxy-2-propyl acetate 238.33
    2-(2-methoxypropoxy) propanol 189.11
    mesitylene 54.23
    ε-caprolactone 374.31
    p-cymene 64.73
    epichlorohydrin 473.83
    1,1,1-trichloroethane 417.01
    2-aminoethanol 273.76
    morpholine-4-carbaldehyde 583.49
    sulfolane 853.82
    2,2,4-trimethylpentane 15.41
    2-methyltetrahydrofuran 332.24
    n-hexyl acetate 222.62
    isooctane 13.18
    2-(2-butoxyethoxy)ethanol 261.28
    sec-butyl acetate 97.95
    tert-butyl acetate 150.32
    decalin 31.84
    glycerin 324.43
    diglyme 494.04
    acrylic acid 458.3
    isopropyl myristate 86.76
    n-butyric acid 398.4
    acetyl acetate 203.98
    di(2-ethylhexyl) phthalate 100.0
    ethyl propionate 147.09
    nitromethane 746.9
    1,2-diethoxyethane 227.35
    benzonitrile 274.01
    trioctyl phosphate 79.07
    1-bromopropane 225.12
    gamma-valerolactone 649.47
    n-decanol 77.72
    triethyl phosphate 87.39
    4-methyl-2-pentanol 67.23
    propionitrile 291.29
    vinylene carbonate 414.14
    1,1,2-trichlorotrifluoroethane 577.4
    DMS 212.11
    cumene 45.97
    2-octanol 75.71
    2-hexanone 171.92
    octyl acetate 117.43
    limonene 104.57
    1,2-dimethoxyethane 337.08
    ethyl orthosilicate 78.2
    tributyl phosphate 91.19
    diacetone alcohol 203.25
    N,N-dimethylaniline 102.03
    acrylonitrile 413.42
    aniline 199.18
    1,3-propanediol 274.87
    bromobenzene 283.02
    dibromomethane 435.38
    1,1,2,2-tetrachloroethane 682.44
    2-methyl-cyclohexyl acetate 135.74
    tetrabutyl urea 130.66
    diisobutyl methanol 80.3
    2-phenylethanol 183.73
    styrene 105.72
    dioctyl adipate 139.3
    dimethyl sulfate 267.9
    ethyl butyrate 203.18
    methyl lactate 207.75
    butyl lactate 169.46
    diethyl carbonate 140.08
    propanediol butyl ether 239.83
    triethyl orthoformate 131.1
    p-tert-butyltoluene 63.0
    methyl 4-tert-butylbenzoate 171.54
    morpholine 467.31
    tert-butylamine 150.51
    n-dodecanol 63.02
    dimethoxymethane 322.73
    ethylene carbonate 300.07
    cyrene 161.24
    2-ethoxyethyl acetate 205.18
    2-ethylhexyl acetate 170.82
    1,2,4-trichlorobenzene 280.82
    4-methylpyridine 371.56
    dibutyl ether 136.22
    2,6-dimethyl-4-heptanol 80.3
    DEF 305.13
    dimethyl isosorbide 289.93
    tetrachloroethylene 493.01
    eugenol 195.26
    triacetin 228.95
    span 80 230.7
    1,4-butanediol 112.27
    1,1-dichloroethane 408.99
    2-methyl-1-pentanol 96.34
    methyl formate 346.77
    2-methyl-1-butanol 128.03
    n-decane 25.64
    butyronitrile 259.92
    3,7-dimethyl-1-octanol 110.81
    1-chlorooctane 88.49
    1-chlorotetradecane 38.33
    n-nonane 26.81
    undecane 19.25
    tert-butylcyclohexane 28.27
    cyclooctane 26.56
    cyclopentanol 297.89
    tetrahydropyran 384.72
    tert-amyl methyl ether 95.17
    2,5,8-trioxanonane 346.73
    1-hexene 121.71
    2-isopropoxyethanol 126.13
    2,2,2-trifluoroethanol 193.94
    methyl butyrate 212.8

    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

Botanical

Name CAS Botanical Proportion
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 7.83%