Dimethyl 7-Oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate - ≥95%(GC) , CAS No.1829-60-3

CAS: 1829-60-3 Cat. No.: D154220 Molecular Weight: 210.19

GRADE & PURITY ≥95%(GC)

Synonyms

7-Oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic Acid Dimethyl Ester | Dimethyl 3,6-Epoxycyclohexa-1,4-diene-1,2-dicarboxylate | 3,6-Epoxycyclohexa-1,4-diene-1,2-dicarboxylic Acid Dimethyl Ester

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

7-Oxabicyclo[2.2.1]hepta-2, 5-diene-2, 3-dicarboxylic Acid Dimethyl Ester | Dimethyl 3, 6-Epoxycyclohexa-1, 4-diene-1, 2-dicarboxylate | 3, 6-Epoxycyclohexa-1, 4-diene-1, 2-dicarboxylic Acid Dimethyl Ester

Specifications & Purity

≥95%(GC)

Storage

Store at 2-8°C, Argon charged

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: 504767004
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767004
• Canonical Smiles: COC(=O)C1=C(C2C=CC1O2)C(=O)OC
• IUPAC Name: dimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
• InChIKey: FQVSHUVBNGSEJO-UHFFFAOYSA-N
• INCHI: 1S/C10H10O5/c1-13-9(11)7-5-3-4-6(15-5)8(7)10(12)14-2/h3-6H,1-2H3
• Isomeric SMILES: COC(=O)C1=C(C2C=CC1O2)C(=O)OC
• Molecular Weight: 210.19
• Reaxy-Rn: 227680
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=227680&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Methyl esters Enoate esters Dihydrofurans Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Dihydrofuran - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Dialkyl ether - Ether - Organoheterocyclic compound - Oxacycle - Carbonyl group - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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): 133 °C
• Boil Point(°C): 120°C/0.5mmHg(lit.)
• Molecular Weight: 210.180 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 210.053 Da
• Monoisotopic Mass: 210.053 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 345.000
• 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