 Home > Encyclopedia > 3-Oxobutanenitrile

3-Oxobutanenitrile

3-Oxobutanenitrile structure

CAS No:
2469-99-0
Formula:
C4H5NO
Chemical Name:
3-Oxobutanenitrile
Synonyms:
Butanenitrile,3-oxo-;Acetoacetonitrile;3-Oxobutanenitrile;Cyanoacetone;Acetylacetonitrile;3-Oxobutyronitrile;α-Cyanoacetone
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

Request for Quotation

3-Oxobutanenitrile Basic Attributes

Molecular Weight：

83.09

Exact Mass：

83.09

EC Number：

219-590-8

DSSTox ID：

DTXSID90179431

HScode：

2926909090

Characteristics

PSA：

40.9

XLogP3：

-0.2

Density：

1.0±0.1 g/cm3

Boiling Point：

92-94 °C @ Press: 10 Torr

Flash Point：

28.5±19.8 °C

Refractive Index：

1.398

Water Solubility：

Slightly soluble in water.

Safety Information

Packing level：

Ⅲ

Transport codes：

3276

hazard class code：

6.1

Precautionary statement(s)：

P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Oxobutanenitrile Use and Manufacturing

Step B: 5-Methyl-2-phenyl-2H-pyrazol-3-ylamine Into a 1000-mL 3-necked round bottom flask, was placed a solution of 3-oxobutanenitrile (23 g, 277.11 mmol, 1.00 equiv) in ethanol (400 mL), 1-phenylhydrazine (30 g, 277.78 mmol, 1.00 equiv). The resulting solution was heated to reflux overnight in an oil bath. The resulting mixture was then concentrated under vacuum. The residue was applied onto a silica gel column with ethyl acetate/petroleum ether (1:10-1:5) to yield 3-methyl-1-phenyl-1H-pyrazol-5-amine as a yellow solid.General procedure: In a 250 mL RBF, 3-aminobut-2-enenitrile (2.0 g, 0.24 mole) was added to a stirred solution of cyclohexyl hydrazine hydrochloride (4.0 g, 0.026 mole) and acetic acid (0.1 mL) in ethanol (60 mL). The reaction was refluxed for 6 h. Crude was evaporated and loaded on column to elute out product at 40% ethyl acetate in hexane. (1.74 g, 40%)

Computed Properties

Molecular Weight:83.09
XLogP3:-0.2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:83.037113783
Monoisotopic Mass:83.037113783
Topological Polar Surface Area:40.9
Heavy Atom Count:6
Complexity:97.4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Recommended Suppliers of 3-Oxobutanenitrile

HANGZHOU LEAP CHEM CO., LTD. Contact Supplier

CN
5 YRS

Business licensed

Trader Supplier of Intermediates,Building blocks,API,Silicones,Peptides,Lab chemicals,Biochemicals,Pharmaceuticals,Screening Compounds,Food Additives

3-Oxobutanenitrile

CAS No.: 2469-99-0

Content: 99.00%

Inquiry
Shaanxi Dideu Medichem Co. Ltd Contact Supplier

CN
4 YRS

Business licensed Certified factory

Manufactory Supplier of Chemical Pesticides,Food Additives,Agrochemicals,Active Pharm Ingredients,Flavors and Fragrances,Chemical Catalyst,Chemical Materials,Chem&Pharm Intermediates,Organic Intermediates,Feed Additive

3-Oxobutanenitrile 98% Liquid Dideu

CAS No.: 2469-99-0

Grade: Reagent Grade

Content: 98%

Inquiry
Changzhou Xuanming Pharmaceutical Techno Contact Supplier

CN
5 YRS

Business licensed

Trader Supplier of Peptides,Chemicals,API,Additives

Clean Liquid 3-Oxobutanenitrile 2469-99-0

CAS No.: 2469-99-0

Grade: Pharmaceutical Grade

Content: 99%

Inquiry