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Cas Database

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

VALERONITRILE Synthetic route

: 109-65-9
1-bromo-butane

: 143-33-9
sodium cyanide

: 110-59-8
pentanonitrile

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With PEG400 for 7h; Heating;	92%
With polyethylene glycol

: 110-62-3
pentanal

: 110-59-8
pentanonitrile

Conditions

Conditions	Yield
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

Conditions	Yield
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℃;

: 5775-76-8, 5780-42-7, 628-79-5
valeraldoxime

: 110-59-8
pentanonitrile

Conditions

Conditions	Yield
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

Conditions	Yield
With pyridine; dihydrogen peroxide; acetic acid; methyltrioxorhenium(VII) In water; acetonitrile for 0.25h;	88%

: 626-97-1
pentamide

: 110-59-8
pentanonitrile

Conditions

Conditions	Yield
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

Conditions	Yield
With pyridine; trichloroisocyanuric acid In water	84.2%

VALERONITRILE 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.

VALERONITRILE Consensus Reports

Reported in EPA TSCA Inventory.

VALERONITRILE 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.

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