GRADE & PURITY ≥98%

Synonyms

3,3-dimethyloxane-2,6-dione | Dihydro-3,3-dimethyl-2H-pyran-2,6(3H)-dione | W-202224 | 1-Methyl-4-phenyl-4-piperidine carbonitrile | DTXSID70183612 | D89834 | AKOS008901072 | SY049499 | 3,3-Dimethyldihydro-2H-pyran-2,6(3H)-dione | 3,3-dimethyl glutaric ac

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

3, 3-dimethyloxane-2, 6-dione | Dihydro-3, 3-dimethyl-2H-pyran-2, 6(3H)-dione | W-202224 | 1-Methyl-4-phenyl-4-piperidine carbonitrile | DTXSID70183612 | D89834 | AKOS008901072 | SY049499 | 3, 3-Dimethyldihydro-2H-pyran-2, 6(3H)-dione | 3, 3-dimethyl glutaric ac

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185232
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185232
• Canonical Smiles: CC1(CCC(=O)OC1=O)C
• IUPAC Name: 3,3-dimethyloxane-2,6-dione
• InChIKey: PAVNZLVXYJDFNR-UHFFFAOYSA-N
• INCHI: 1S/C7H10O3/c1-7(2)4-3-5(8)10-6(7)9/h3-4H2,1-2H3
• Isomeric SMILES: CC1(CCC(=O)OC1=O)C
• Molecular Weight: 142.15
• Beilstein: 17418
• Reaxy-Rn: 117056
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=117056&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactones
      • Subclass Delta valerolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactones
• Subclass: Delta valerolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Delta valerolactones
• Alternative Parents: Oxanes Dicarboxylic acids and derivatives Carboxylic acid anhydrides Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Delta_valerolactone - Delta valerolactone - Oxane - Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one 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
• Boil Point(°C): 270°C(lit.)
• Melt Point(°C): 38 °C
• Molecular Weight: 142.150 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 142.063 Da
• Monoisotopic Mass: 142.063 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 181.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1