2-Ethylbutyraldehyde - ≥95%(GC) , CAS No.97-96-1

CAS: 97-96-1 Cat. No.: E156502 Molecular Weight: 100.16 Beilstein Registry Number: 1209330 EC Number: 202-623-5

GRADE & PURITY ≥95%(GC)

Synonyms

2-ETHYLBUTYRALDEHYDE | 2-Ethyl-butyraldehyde | 2-Ethylbutanal | 2-EthYl-Butanal | 2-Ethylbutyraldehyde [UN1178] [Flammable liquid] | FEMA No. 2426 | (2-chlorophenyl)-(1-piperidyl)methanone | InChI=1/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H | MFCD00006985 |

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

2-Ethylbutyraldehyde is used in the preparation of aldoximes using aqueous hydroxylamine. It is used as pharmaceutical intermediates.

Specifications

Synonyms

2-ETHYLBUTYRALDEHYDE | 2-Ethyl-butyraldehyde | 2-Ethylbutanal | 2-EthYl-Butanal | 2-Ethylbutyraldehyde [UN1178] [Flammable liquid] | FEMA No. 2426 | (2-chlorophenyl)-(1-piperidyl)methanone | InChI=1/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H | MFCD00006985 |

Specifications & Purity

≥95%(GC)

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504751314
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751314
• Canonical Smiles: CCC(CC)C=O
• IUPAC Name: 2-ethylbutanal
• InChIKey: UNNGUFMVYQJGTD-UHFFFAOYSA-N
• INCHI: 1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
• Isomeric SMILES: CCC(CC)C=O
• WGK Germany: 1
• RTECS: ES2625000
• UN Number: 1178
• Packing Group: II
• Molecular Weight: 100.16
• Beilstein: 1209330
• Reaxy-Rn: 1209330
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1209330&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organic oxides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organic oxides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic oxides
• Alternative Parents: Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ether and alcohols. Slightly soluble in water.
• Sensitivity: Air Sensitive
• Refractive Index: 1.40
• Flash Point(°F): 69.8 °F
• Flash Point(°C): 21 °C
• Boil Point(°C): 117 °C
• Molecular Weight: 100.160 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 100.089 Da
• Monoisotopic Mass: 100.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 46.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1