2,4-Dimethyl-1,3-dioxolane (cis- and trans- mixture) - ≥98% , CAS No.3390-12-3

CAS: 3390-12-3 Cat. No.: D404099 Molecular Weight: 102.13 EC Number: 222-221-3

GRADE & PURITY ≥98%

Synonyms

FEMA NO. 4099 | 1,3-Dioxolane, 2,4-dimethyl- | ACETALDEHYDE CYCLIC PROPYLENE ACETAL | EINECS 222-221-3 | MFCD00190653 | NCGC00095970-02 | 2,4-DIMETHYL, 1,3-DIOXALONE | AKOS006275203 | 4-METHYLPYRAZOLEHYDROCHLORIDE | CHEBI:173351 | ID1YRY20SD | SCHEMBL3016

Storage

Argon charged,Room temperature

Specifications

Synonyms

FEMA NO. 4099 | 1, 3-Dioxolane, 2, 4-dimethyl- | ACETALDEHYDE CYCLIC PROPYLENE ACETAL | EINECS 222-221-3 | MFCD00190653 | NCGC00095970-02 | 2, 4-DIMETHYL, 1, 3-DIOXALONE | AKOS006275203 | 4-METHYLPYRAZOLEHYDROCHLORIDE | CHEBI:173351 | ID1YRY20SD | SCHEMBL3016

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187321
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187321
• Canonical Smiles: CC1COC(O1)C
• IUPAC Name: 2,4-dimethyl-1,3-dioxolane
• InChIKey: ROSFUFIOLRQOON-UHFFFAOYSA-N
• INCHI: 1S/C5H10O2/c1-4-3-6-5(2)7-4/h4-5H,3H2,1-2H3
• Isomeric SMILES: CC1COC(O1)C
• UN Number: 1993
• Packing Group: II
• Molecular Weight: 102.13
• Reaxy-Rn: 102698
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=102698&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxolanes
      • Subclass 1,3-dioxolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxolanes
• Subclass: 1,3-dioxolanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxolanes
• Alternative Parents: Oxacyclic compounds Acetals Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Meta-dioxolane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
• 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
• Refractive Index: 1.39
• Flash Point(°C): 14 °C
• Boil Point(°C): 91 °C
• Molecular Weight: 102.130 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 102.068 Da
• Monoisotopic Mass: 102.068 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 63.100
• 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