3-Methylbutanenitrile

Names

[ CAS No. ]:
625-28-5

[ Name ]:
3-Methylbutanenitrile

[Synonym ]:
3-Methylbutanenitrile
EINECS 210-884-1
MFCD00001944

Chemical & Physical Properties

[ Density]:
0.795 g/mL at 25 °C(lit.)

[ Boiling Point ]:
128-130 °C730 mm Hg(lit.)

[ Melting Point ]:
-101ºC

[ Molecular Formula ]:
C₅H₉N

[ Molecular Weight ]:
83.13170

[ Flash Point ]:
83 °F

[ Exact Mass ]:
83.07350

[ PSA ]:
23.79000

[ LogP ]:
1.55608

[ Index of Refraction ]:
n20/D 1.393(lit.)

MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: NY1750000

CHEMICAL NAME :: Isovaleronitrile

CAS REGISTRY NUMBER :: 625-28-5

BEILSTEIN REFERENCE NO. :: 1734239

LAST UPDATED :: 199701

DATA ITEMS CITED :: 5

MOLECULAR FORMULA :: C5-H9-N

MOLECULAR WEIGHT :: 83.15

WISWESSER LINE NOTATION :: NC1Y1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 233 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: NEZAAQ Nippon Eiseigaku Zasshi. Japanese Journal of Hygiene. (Nippon Eisei Gakkai, c/o Kyoto Daigaku Igakubu, Konoe-cho, Yoshida, Sakyo-ku, Kyoto 606, Japan) V.1- 1946- Volume(issue)/page/year: 39,423,1984

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Parenteral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 400 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: CBCCT* "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. (National Academy of Science Library, 2101 Constitution Ave., NW, Washington, DC 20418) Volume(issue)/page/year: 7,690,1955

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 43400 ug/kg

TOXIC EFFECTS :: Peripheral Nerve and Sensation - spastic paralysis with or without sensory change Lungs, Thorax, or Respiration - respiratory stimulation

REFERENCE :: AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 5,161,1899

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Amphibian - frog

DOSE/DURATION :: 3800 mg/kg

TOXIC EFFECTS :: Peripheral Nerve and Sensation - spastic paralysis with or without sensory change Cardiac - other changes Lungs, Thorax, or Respiration - respiratory depression

REFERENCE :: AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 5,161,1899

Safety Information

[ Symbol ]:

GHS02, GHS06

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H226-H301-H315-H319-H335

[ Precautionary Statements ]:
P261-P301 + P310-P305 + P351 + P338

[ Personal Protective Equipment ]:
Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter

[ Hazard Codes ]:
Xn:Harmful;

[ Risk Phrases ]:
R10;R22;R36/37/38

[ Safety Phrases ]:
S26-S36

[ RIDADR ]:
UN 1992 3/PG 3

[ WGK Germany ]:
3

[ RTECS ]:
NY1750000

[ Packaging Group ]:
III

[ Hazard Class ]:
3.2

[ HS Code ]:
2926909090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

3-Methylbutanoic acid
1-Bromo-2-methylpropane
POTASSIUM CYANIDE
Isovaleramide
3-Methyl-1-butylamine
Butanal, 3-methyl-,oxime
2-Amino-4-methylpentanoic acid
Pentanamide, 4-methyl-
N-(2,6-dimethylheptan-4-ylidene)hydroxylamine

DownStream

5-(2-methylpropyl)-2H-tetrazole
3-Methyl-1-butylamine
diisoamylamine
Ethyl 5-methyl-3-oxohexanoate
3-Methylbutanoic acid
Isovaleramide
L-leucine
3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutyl)phenyl]butan-1-one
Verapamil
Methyl isovalerate

Customs

[ HS Code ]: 2926909090

[ Summary ]:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

Articles

A novel nitrilase, arylacetonitrilase, of Alcaligenes faecalis JM3. Purification and characterization.

Eur. J. Biochem. 194 , 765, (1990)

A new type of nitrilase, arylacetonitrilase, has been purified from isovaleronitrile-induced cells of Alcaligenes faecalis JM3 in four steps. The purity of the enzyme was confirmed by SDS/polyacrylami...

Mechanistic and structural studies on Rhodococcus ATCC 39484 nitrilase.

Biotechnol. Appl. Biochem. 15(3) , 283-302, (1992)

Rhodococcus ATCC 39484 produced a nitrilase when induced with isovaleronitrile. The enzyme was obtainable pure in milligram amounts, had a subunit Mr of 40 kDa, and demonstrated a substrate-induced ac...

2-oxo-3-methylbutanenitrile
lithium,3-methylbutanenitrile
2-amino-3-methylbutanenitrile
2-amino-3-methylbutanenitrile
2-bromo-3-methylbutanenitrile
2-amino-3-methylbutanenitrile
4,6-Dichloro-2-ethyl-5-pyrimidinecarbonyl chloride
4-[(2-Methyl-3-benzofuranyl)methyl]benzoic acid
2-(Bis(4-(tert-butyl)phenyl)phosphanyl)phenol
1-(2,6-Dimethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea hydrochloride
4-Methoxy-N-(4-methoxyphenyl)-N-(4-(trimethylstannyl)phenyl)aniline
(R)-(7'-(Di-p-tolylphosphaneyl)-2,2',3,3'-tetrahydro-1,1'-spirobi[inden]-7-yl)di-p-tolylphosphine oxide
7-Bromo-4,5-dihydrooxepino[2,3-b]pyridin-2(3H)-one
(R)-2-Amino-3-(3-((fluorosulfonyl)oxy)phenyl)propanoic acid
Methyl 3-(2-fluoro-4-(hydroxymethyl)phenyl)propanoate
rel-tert-Butyl (1R,3S,4R,5S,7R)-4-amino-2-oxa-6-azaadamantane-6-carboxylate

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