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110-59-8

Basic Information
CAS No.: 110-59-8
Name: Valeronitrile
Article Data: 166
Cas Database
Molecular Structure:
Molecular Structure of 110-59-8 (Valeronitrile)
Formula: C5H9N
Molecular Weight: 83.1332
Synonyms: 1-Butyl cyanide;1-Cyanobutane;Butane, 1-cyano-;Butyl cyanide;n-Butyl cyanide;n-Pentanenitrile;n-Valeronitrile;Pentanenitrile;
EINECS: 203-781-8
Density: 0.795 g/cm3
Melting Point: -96 °C(lit.)
Boiling Point: 141.7 °C at 760 mmHg
Flash Point: 40.6 °C
Solubility: water: 0.1-0.5 g/100 mL at 22.5 °C
Appearance: Clear liquid
Hazard Symbols: ToxicT
Risk Codes: 10-25
Safety: 36/37/39-45-16
Transport Information: UN 1992 3/PG 3
PSA: 23.79000
LogP: 1.70018
Synthetic route
109-65-9

1-bromo-butane

143-33-9

sodium cyanide

110-59-8

pentanonitrile

Conditions
ConditionsYield
With PEG400 for 6h; Heating;96%
With methanol
With ethylene glycol
With ethanol; water
With 2-ethoxy-ethanol; potassium iodide
542-69-8

1-iodo-butane

75-86-5

2-hydroxy-2-methylpropanenitrile

110-59-8

pentanonitrile

Conditions
ConditionsYield
Stage #1: 2-hydroxy-2-methylpropanenitrile With lithium hydroxide monohydrate In tetrahydrofuran at 50℃; for 1h;
Stage #2: 1-iodo-butane In tetrahydrofuran
95.5%
110-58-7

1-pentanamine

110-59-8

pentanonitrile

Conditions
ConditionsYield
With oxygen In water at 30℃; under 760.051 Torr; for 7h; Catalytic behavior; Solvent; Wavelength; Irradiation;94%
With air; 15 wt% Na2H2[Si(W3O10)4] supported on γ-alumina at 180℃; under 760.051 Torr;
With oxygen In water at 99.84℃; under 22502.3 Torr; Sealed tube; Green chemistry;
With α,α,α-trifluorotoluene; Ru/γ-Al2O3; oxygen In acetonitrile at 33℃; under 760.051 Torr; for 6h; Irradiation; Green chemistry;
109-69-3

n-Butyl chloride

143-33-9

sodium cyanide

110-59-8

pentanonitrile

Conditions
ConditionsYield
With PEG400 for 7h; Heating;92%
With polyethylene glycol
110-62-3

pentanal

110-59-8

pentanonitrile

Conditions
ConditionsYield
With hydroxylamine hydrochloride; pyrographite; methanesulfonyl chloride at 100℃; for 1.5h;90%
With ammonium hydroxide; 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In acetonitrile at 20℃; for 10h;90%
With hydroxylamine hydrochloride; iron(II) sulfate In N,N-dimethyl-formamide for 4.5h; Reflux;90%
109-52-4

valeric acid

110-59-8

pentanonitrile

Conditions
ConditionsYield
With hydroxyammonium sulfate; zinc for 0.35h; Microwave irradiation;88%
With ammonium carbonate; diphosphorus tetraiodide In carbon disulfide at 20℃; for 9h;85%
With ammonia; silica gel at 500℃;
110-59-8

pentanonitrile

Conditions
ConditionsYield
With 8-bromocaffeine; 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl-formamide for 0.0111111h; Microwave irradiation; chemoselective reaction;88%
With 1,8-diazabicyclo[5.4.0]undec-7-ene; N-tosylimidazole In N,N-dimethyl-formamide for 0.583333h; Reflux;86%
With acetyl chloride; zinc(II) oxide for 0.5h; Heating;85%

pent-2E-enal N,N-dimethylhydrazone

110-59-8

pentanonitrile

Conditions
ConditionsYield
With pyridine; dihydrogen peroxide; acetic acid; methyltrioxorhenium(VII) In water; acetonitrile for 0.25h;88%
626-97-1

pentamide

110-59-8

pentanonitrile

Conditions
ConditionsYield
With C36H38Cl6N6Pd3S2 In water; acetonitrile at 80℃; for 6h; Reagent/catalyst;86%
With Pd3P0.95 In water; acetonitrile at 20℃; for 4h;70%
With ammonium sulphamate at 200℃;
Stage #1: pentamide With C39H45N2 In acetonitrile at 20℃; Schlenk technique; Glovebox; Inert atmosphere;
Stage #2: With phenylsilane In acetonitrile at 20℃; for 12h; Schlenk technique; Inert atmosphere; Sealed tube;
616-06-8

2-amino-hexanoic acid

110-59-8

pentanonitrile

Conditions
ConditionsYield
With pyridine; trichloroisocyanuric acid In water84.2%
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Toxicity Data With Reference

RTECS#: CAS# 110-59-8: YV8195000
LD50/LC50: RTECS:
CAS# 110-59-8: Oral, mouse: LD50 = 191 mg/kg;
Carcinogenicity: Valeronitrile - Not listed as a carcinogen by ACGIH, IARC, NTP, or CA Prop 65.
Other: See actual entry in RTECS for complete information.

Consensus Reports

Reported in EPA TSCA Inventory.

Specification

1. Introduction of VALERONITRILE

The VALERONITRILE, with its CAS NO 110-59-8, is a kind of Clear liquid. It has synonyms of 1-Butyl cyanide;1-Cyanobutane;Butane, 1-cyano-;Butyl cyanide;n-Butyl cyanide;n-Pentanenitrile;n-Valeronitrile and Pentanenitrile. VALERONITRILE should be stored in shady and cool warehouse and mainly used as intermediates of pesticide and organic synthesis, extraction agent.

2. Properties of VALERONITRILE

(1) Molecular Weight 83.13166 [g/mol]  (2) Molecular Formula C5H9N (3) XLogP3 1.1 
(4) H-Bond Acceptor 1  (5) Rotatable Bond Count 2 (6) Exact Mass 83.073499
(7) MonoIsotopic Mass 83.073499 (8) Topological Polar Surface Area 23.8 (9) Heavy Atom Count 6
(10) Complexity 57.6  (11) Covalently-Bonded Unit Count 1 (12) Feature 3D Acceptor Count 1
(13) Feature 3D Hydrophobe Count 1 (14) Effective Rotor Count 2 (15)Conformer Sampling RMSD 0.4
(16) CID Conformer Count 8

3. Structure descriptors of VALERONITRILE

IUPAC Name: pentanenitrile

InChI: InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3

InChIKey: RFFFKMOABOFIDF-UHFFFAOYSA-N

Canonical SMILES : CCCCC#N
 

4. Safety information of VALERONITRILE

Hazard Codes Toxic
Risk Statements 10-25
Safety Statements 36/37/39-45-16
RIDADR UN 1992 3/PG 3
WGK Germany 3
RTECS YV8195000
HazardClass 3
PackingGroup III

5. Toxicity data of VALERONITRILE

Organism Test Type Route Reported Dose (Normalized Dose) Source
mouse LD50 oral 191mg/kg (191mg/kg) Archives of Toxicology. Vol. 55, Pg. 47, 1984.