1,3-Dioxolane-2-propanal, 2-methyl- , CAS No.24108-29-0

CAS: 24108-29-0 Cat. No.: D1223327 Summenformel: C₇H₁₂O₃ Molekulargewicht: 144.171 PubChem CID: 560040

Storage

Room temperature

Spezifikationen

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

CC1(OCCO1)CCC=O

IUPAC Name

3-(2-methyl-1,3-dioxolan-2-yl)propanal

InChIKey

OGTSPQXEOKPHMW-UHFFFAOYSA-N

INCHI

1S/C7H12O3/c1-7(3-2-4-8)9-5-6-10-7/h4H,2-3,5-6H2,1H3

Isomere SMILES

CC1(OCCO1)CCC=O

PubChem CID

560040

Molekulargewicht

144.171

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Ethers
        • Ebene5 Acetals
          • Ebene6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: Alpha-hydrogen aldehydes 1,3-dioxolanes Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Ketal - Alpha-hydrogen aldehyde - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aldehyde - Aliphatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 144.170 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 144.079 Da
• Monoisotopic Mass: 144.079 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 116.000
• 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