1-Oxaspiro[4.5]decan-2-one - ≥97% , CAS No.699-61-6

CAS: 699-61-6 Cat. No.: O634396 Molecular Weight: 154.21 EC Number: 478-240-4 PubChem CID: 12783

GRADE & PURITY ≥97%

Synonyms

Cyclohexanepropionic acid, 1-hydroxy-, .gamma.-lactone | gamma,gamma-Pentamethylen-gamma-butyrolacton [German] | 1-Oxa-spiro[4.5]decan-2-one | 1-oxaspiro[4.5]decan-2-one | 1-oxaspiro[4.5]decan-2-on | Cyclohexane-1-spiro-4-butyrolactone | DTXSID2052445 | S

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Cyclohexanepropionic acid, 1-hydroxy-, .gamma.-lactone | gamma, gamma-Pentamethylen-gamma-butyrolacton [German] | 1-Oxa-spiro[4.5]decan-2-one | 1-oxaspiro[4.5]decan-2-one | 1-oxaspiro[4.5]decan-2-on | Cyclohexane-1-spiro-4-butyrolactone | DTXSID2052445 | S

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: C1CCC2(CC1)CCC(=O)O2
• IUPAC Name: 1-oxaspiro[4.5]decan-2-one
• InChIKey: QYNYVJFXPJUEMW-UHFFFAOYSA-N
• INCHI: 1S/C9H14O2/c10-8-4-7-9(11-8)5-2-1-3-6-9/h1-7H2
• Isomeric SMILES: C1CCC2(CC1)CCC(=O)O2
• Alternate CAS: 699-61-6
• PubChem CID: 12783
• Molecular Weight: 154.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactones
• Subclass: Gamma butyrolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma butyrolactones
• Alternative Parents: Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
• 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

• Molecular Weight: 154.210 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 154.099 Da
• Monoisotopic Mass: 154.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 168.000
• 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