2，3-Dihydrospiro[cyclohexane-1，1-inden]-4-one - ≥95% , CAS No.185526-59-4

CAS: 185526-59-4 Cat. No.: D770988 Molecular Weight: 200.28 EC Number: 881-837-6

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2(CCC1=O)CCC3=CC=CC=C23
• InChIKey: YKVYDPXSEBDAGJ-UHFFFAOYSA-N
• INCHI: 1S/C14H16O/c15-12-6-9-14(10-7-12)8-5-11-3-1-2-4-13(11)14/h1-4H,5-10H2
• Isomeric SMILES: C1CC2(CCC1=O)CCC3=CC=CC=C23
• Molecular Weight: 200.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes
      • Subclass Indan-1-spirocyclohexanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Indan-1-spirocyclohexanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Indan-1-spirocyclohexanes
• Alternative Parents: Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indan-1-spirocyclohexane - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indan-1-spirocyclohexanes. These are organic aromatic compounds containing a cyclohexane moiety linked to the 1-position of an indane moiety in a spiro configuration.
• 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): 337.4±31.0°C(Predicted)
• Molecular Weight: 200.280 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 200.12 Da
• Monoisotopic Mass: 200.12 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 259.000
• 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