1-Methyl-1,2-epoxycyclohexane - ≥95%(GC) , CAS No.1713-33-3

CAS: 1713-33-3 Cat. No.: M158366 Molecular Weight: 112.17 Beilstein Registry Number: 17(5)1,220 EC Number: 677-561-9

GRADE & PURITY ≥95%(GC)

Synonyms

SCHEMBL1262673 | 1-Methyl-1,2-cyclohexene oxide | 1,2-Epoxy-1-methylcyclohexane | 1-Methylepoxycyclohexane | 7-Oxabicyclo[4.1.0]heptane, 1-methyl- | J-800019 | BS-52385 | DTXSID20873233 | 7-Oxabicyclo[4.1.0]heptane, methyl- | 1-Methyl-7-oxabicyclo[4.1.0]h

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL1262673 | 1-Methyl-1, 2-cyclohexene oxide | 1, 2-Epoxy-1-methylcyclohexane | 1-Methylepoxycyclohexane | 7-Oxabicyclo[4.1.0]heptane, 1-methyl- | J-800019 | BS-52385 | DTXSID20873233 | 7-Oxabicyclo[4.1.0]heptane, methyl- | 1-Methyl-7-oxabicyclo[4.1.0]h

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

• Pubchem Sid: 504757936
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757936
• Canonical Smiles: CC12CCCCC1O2
• IUPAC Name: 1-methyl-7-oxabicyclo[4.1.0]heptane
• InChIKey: FIEKVYPYFQSFTP-UHFFFAOYSA-N
• INCHI: 1S/C7H12O/c1-7-5-3-2-4-6(7)8-7/h6H,2-5H2,1H3
• Isomeric SMILES: CC12CCCCC1O2
• Molecular Weight: 112.17
• Beilstein: 17(5)1,220
• Reaxy-Rn: 102878
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=102878&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxepanes
• Alternative Parents: Oxacyclic compounds Epoxides Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Oxepane - Oxacycle - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oxepanes. These are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
• External Descriptors: a small molecule

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

• Refractive Index: 1.44
• Flash Point(°C): 23 °C
• Boil Point(°C): 138 °C
• Molecular Weight: 112.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 112.089 Da
• Monoisotopic Mass: 112.089 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 111.000
• 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