4,5-Epoxycyclohexene , CAS No.6253-27-6

CAS: 6253-27-6 Cat. No.: E1343536 분자식: C₆H₈O 분자량: 96.13 EC 번호: 978-561-4 PubChem CID: 97341

Storage

Room temperature

Shipped In

Normal

Specifications

보관 조건

Room temperature

배송

Normal

이름과 식별자

• 정식 스마일: C1C=CCC2C1O2
• IUPAC Name: 7-oxabicyclo[4.1.0]hept-3-ene
• InChIKey: QLQSJLSVPZCPPZ-UHFFFAOYSA-N
• INCHI: 1S/C6H8O/c1-2-4-6-5(3-1)7-6/h1-2,5-6H,3-4H2
• 이성체 SMILES: C1C=CCC2C1O2
• PubChem CID: 97341
• 분자량: 96.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Epoxides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Epoxides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Epoxides
• Alternative Parents: Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Oxacycle - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as epoxides. These are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
• 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

화학 및 물리적 특성

• 분자량: 96.130 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 96.0575 Da
• Monoisotopic Mass: 96.0575 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 94.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1