3-Methyl-4-cyclohexene-1,2-dicarboxylic Anhydride - ≥95% , CAS No.5333-84-6

CAS: 5333-84-6 Cat. No.: M134680 Molecular Weight: 166.18 EC Number: 226-247-6

GRADE & PURITY ≥95%

Synonyms

FT-0619042 | 1, 3a,4,7,7a-tetrahydro-4-methyl- | SY038938 | 3-Methyl-4-cyclohexene-1,2-dicarboxylic anhydride | AKOS006230751 | EC 226-247-6 | (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(naphthalen-1-yl)propanoic acid | 1,2,3,6-Tetrahydro-3-methylphthalic an

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0619042 | 1, 3a, 4, 7, 7a-tetrahydro-4-methyl- | SY038938 | 3-Methyl-4-cyclohexene-1, 2-dicarboxylic anhydride | AKOS006230751 | EC 226-247-6 | (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(naphthalen-1-yl)propanoic acid | 1, 2, 3, 6-Tetrahydro-3-methylphthalic an

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488186898
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186898
• Canonical Smiles: CC1C=CCC2C1C(=O)OC2=O
• IUPAC Name: 4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
• InChIKey: XPEKVUUBSDFMDR-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3
• Isomeric SMILES: CC1C=CCC2C1C(=O)OC2=O
• Molecular Weight: 166.18
• Reaxy-Rn: 140692
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=140692&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isobenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isobenzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isobenzofurans
• Alternative Parents: Dicarboxylic acids and derivatives Tetrahydrofurans Carboxylic acid anhydrides Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isobenzofuran - Dicarboxylic acid or derivatives - Tetrahydrofuran - Carboxylic acid anhydride - Lactone - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
• 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: Moisture Sensitive
• Melt Point(°C): 62 °C
• Molecular Weight: 166.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 267.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1