3-Methyltetrahydrofuran - ≥95%(GC) , CAS No.13423-15-9

CAS: 13423-15-9 Cat. No.: M302425 Formula: C₅H₁₀O Molecular Weight: 86.13 EC Number: 236-537-4

GRADE & PURITY ≥95%(GC)

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Specifications & Purity

≥95%(GC)

Storage

Room temperature,Desiccated

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

Pubchem Sid

504756396

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756396

Canonical Smiles

CC1CCOC1

IUPAC Name

3-methyloxolane

InChIKey

LJPCNSSTRWGCMZ-UHFFFAOYSA-N

INCHI

1S/C5H10O/c1-5-2-3-6-4-5/h5H,2-4H2,1H3

Isomeric SMILES

CC1CCOC1

Molecular Weight

86.13

Reaxy-Rn

102442

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=102442&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrahydrofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrahydrofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydrofurans
• Alternative Parents: Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Tetrahydrofuran - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
• 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

• Refractive Index: 1.41
• Flash Point(°C): -6°C(lit.)
• Boil Point(°C): 89°C(lit.)
• Molecular Weight: 86.130 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 86.0732 Da
• Monoisotopic Mass: 86.0732 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 43.200
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1