4,5-Dimethyl-1,3-dioxol-2-one - ≥99%(GC) , CAS No.37830-90-3

CAS: 37830-90-3 Cat. No.: D134948 Molecular Weight: 114.1 EC Number: 678-111-4

GRADE & PURITY ≥99%(GC)

Synonyms

4,5-dimethyl-1,3-dioxolen-2-one | dimethyl-2H-1,3-dioxol-2-one | QYIOFABFKUOIBV-UHFFFAOYSA- | EN300-124927 | AS-10965 | CHEBI:169566 | Dimethyldioxolone | J-514098 | SCHEMBL25614 | 4,5-Dimethyl-1,3-dioxol-2-one # | DTXSID70958862 | MFCD00135139 | 4,5-dime

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4, 5-dimethyl-1, 3-dioxolen-2-one | dimethyl-2H-1, 3-dioxol-2-one | QYIOFABFKUOIBV-UHFFFAOYSA- | EN300-124927 | AS-10965 | CHEBI:169566 | Dimethyldioxolone | J-514098 | SCHEMBL25614 | 4, 5-Dimethyl-1, 3-dioxol-2-one # | DTXSID70958862 | MFCD00135139 | 4, 5-dime

Specifications & Purity

≥99%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 488188134
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188134
• Canonical Smiles: CC1=C(OC(=O)O1)C
• IUPAC Name: 4,5-dimethyl-1,3-dioxol-2-one
• InChIKey: QYIOFABFKUOIBV-UHFFFAOYSA-N
• INCHI: 1S/C5H6O3/c1-3-4(2)8-5(6)7-3/h1-2H3
• Isomeric SMILES: CC1=C(OC(=O)O1)C
• Molecular Weight: 114.1
• Reaxy-Rn: 1237084
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1237084&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic carbonic acids and derivatives
      • Subclass Carbonic acid diesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic carbonic acids and derivatives
• Subclass: Carbonic acid diesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbonic acid diesters
• Alternative Parents: Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Carbonic acid diester - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as carbonic acid diesters. These are compounds comprising the carbonic acid diester functional group.
• 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

• Boil Point(°C): 130°C/6mmHg
• Melt Point(°C): 78 °C
• Molecular Weight: 114.100 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 114.032 Da
• Monoisotopic Mass: 114.032 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 141.000
• 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