Bicyclo[2.2.2]oct-5-ene-2-carboxaldehyde - ≥95%(GC) , CAS No.38259-00-6

CAS: 38259-00-6 Cat. No.: B152621 Molecular Weight: 136.19

GRADE & PURITY ≥95%(GC)

Synonyms

AKOS037645889 | KCHFYKPIADOPBJ-UHFFFAOYSA-N | AS-64554 | DTXSID90500302 | B5279 | bicyclo[2,2,2]oct-5-ene-2-carboxaldehyde | EN300-260407 | MFCD24673746 | Bicyclo[2.2.2]oct-5-ene-2-carboxaldehyde | SCHEMBL718244 | rac-(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AKOS037645889 | KCHFYKPIADOPBJ-UHFFFAOYSA-N | AS-64554 | DTXSID90500302 | B5279 | bicyclo[2, 2, 2]oct-5-ene-2-carboxaldehyde | EN300-260407 | MFCD24673746 | Bicyclo[2.2.2]oct-5-ene-2-carboxaldehyde | SCHEMBL718244 | rac-(1R, 2R, 4R)-bicyclo[2.2.2]oct-5-ene-2-

Specifications & Purity

≥95%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%(GC)

Names and Identifiers

• Canonical Smiles: C1CC2C=CC1CC2C=O
• IUPAC Name: bicyclo[2.2.2]oct-5-ene-2-carbaldehyde
• InChIKey: KCHFYKPIADOPBJ-UHFFFAOYSA-N
• INCHI: 1S/C9H12O/c10-6-9-5-7-1-3-8(9)4-2-7/h1,3,6-9H,2,4-5H2
• Isomeric SMILES: C1CC2C=CC1CC2C=O
• Molecular Weight: 136.19
• Reaxy-Rn: 2243762
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2243762&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 homopolycyclic compounds
• Substituents: Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic homopolycyclic 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

Chemical and Physical Properties

• Sensitivity: Air Sensitive,Heat Sensitive
• Refractive Index: 1.5
• Flash Point(°C): 68 °C
• Boil Point(°C): 73°C/6mmHg(lit.)
• Melt Point(°C): 13°C(lit.)
• Molecular Weight: 136.190 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 136.089 Da
• Monoisotopic Mass: 136.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 172.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1