2-Isopropenyl-5-methyl-5-vinyltetrahydrofuran (mixture of isomers) - ≥97%, mixture of isomers , CAS No.13679-86-2

CAS: 13679-86-2 Cat. No.: I157570 Molecular Weight: 152.24 EC Number: 237-184-9

GRADE & PURITY ≥97%, mixture of isomers

Synonyms

I0744 | Furan, 2-ethenyltetrahydro-2-methyl-5-(1-methylethenyl)- | Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran | Tetrahydro-5-isopropenyl-2-methyl-2-vinyl-Furan | DTXSID20864429 | XIGFNCYVSHOLIF-UHFFFAOYSA-N | BS-20804 | FT-0636936 | SCHEMBL872776 | EI

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

I0744 | Furan, 2-ethenyltetrahydro-2-methyl-5-(1-methylethenyl)- | Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran | Tetrahydro-5-isopropenyl-2-methyl-2-vinyl-Furan | DTXSID20864429 | XIGFNCYVSHOLIF-UHFFFAOYSA-N | BS-20804 | FT-0636936 | SCHEMBL872776 | EI

Specifications & Purity

≥97%, mixture of isomers

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504753800
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753800
• Canonical Smiles: CC(=C)C1CCC(O1)(C)C=C
• IUPAC Name: 2-ethenyl-2-methyl-5-prop-1-en-2-yloxolane
• InChIKey: XIGFNCYVSHOLIF-UHFFFAOYSA-N
• INCHI: 1S/C10H16O/c1-5-10(4)7-6-9(11-10)8(2)3/h5,9H,1-2,6-7H2,3-4H3
• Isomeric SMILES: CC(=C)C1CCC(O1)(C)C=C
• Molecular Weight: 152.24
• Reaxy-Rn: 3537569
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3537569&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: 1.45
• Flash Point(°C): 52 °C
• Boil Point(°C): 55°C/11mmHg(lit.)
• Molecular Weight: 152.230 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 152.12 Da
• Monoisotopic Mass: 152.12 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 183.000
• 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