cis-1,5-Dimethylbicyclo[3.3.0]octane-3,7-dione - ≥98% , CAS No.21170-10-5

CAS: 21170-10-5 Cat. No.: I168550 Molecular Weight: 166.22

GRADE & PURITY ≥98%

Synonyms

5-Ethyl-3',5'-bis-(4-chlorobenzoyl)-2'-beta-deoxyuridine | AKOS016013571 | PS-3177 | cis-Tetrahydro-3a,6a-dimethylpentalene-2,5(1H,3H)-dione | A815183 | CDS1_000149 | EINECS 244-255-8 | MFCD00003772 | SCHEMBL14016355 | 3a,6a-dimethyl-1,3,4,6-tetrahydropen

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Olefination of cis-1,5-dimethylbicyclo[3.3.0]octane-3,7-dione with (carbethoxyethylidene)triphenylphospharane under controlled microwave heating has been investigated. It reacts with carbon disulfide, strong base and an alkylating agent in dipolar aprotic solvents to yield racemic mixtures of 2-dialkylthio-methylene compounds.

Specifications

Synonyms

5-Ethyl-3', 5'-bis-(4-chlorobenzoyl)-2'-beta-deoxyuridine | AKOS016013571 | PS-3177 | cis-Tetrahydro-3a, 6a-dimethylpentalene-2, 5(1H, 3H)-dione | A815183 | CDS1_000149 | EINECS 244-255-8 | MFCD00003772 | SCHEMBL14016355 | 3a, 6a-dimethyl-1, 3, 4, 6-tetrahydropen

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504755988
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755988
• Canonical Smiles: CC12CC(=O)CC1(CC(=O)C2)C
• IUPAC Name: 3a,6a-dimethyl-1,3,4,6-tetrahydropentalene-2,5-dione
• InChIKey: KGZWVKASYOPUET-UHFFFAOYSA-N
• INCHI: 1S/C10H14O2/c1-9-3-7(11)5-10(9,2)6-8(12)4-9/h3-6H2,1-2H3
• Isomeric SMILES: CC12CC(=O)CC1(CC(=O)C2)C
• WGK Germany: 3
• Molecular Weight: 166.22
• Reaxy-Rn: 2355759
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2355759&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic 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

• Melt Point(°C): 228-230 °C
• Molecular Weight: 166.220 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 166.099 Da
• Monoisotopic Mass: 166.099 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 221.000
• 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