11-Oxahexadecan-16-olide - ≥97% , CAS No.3391-83-1

CAS: 3391-83-1 Cat. No.: O693674 Molecular Weight: 256.38 EC Number: 222-225-5 PubChem CID: 18826

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Product Properties

• ALogP: 4

Names and Identifiers

• Canonical Smiles: C1CCCCC(=O)OCCCCCOCCCC1
• IUPAC Name: 1,7-dioxacycloheptadecan-8-one
• InChIKey: MKEIDVFLAWJKMY-UHFFFAOYSA-N
• INCHI: 1S/C15H28O3/c16-15-11-7-4-2-1-3-5-8-12-17-13-9-6-10-14-18-15/h1-14H2
• Isomeric SMILES: C1CCCCC(=O)OCCCCCOCCCC1
• PubChem CID: 18826
• Molecular Weight: 256.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Macrolides and analogues

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Macrolides and analogues
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolides and analogues
• Alternative Parents: Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Macrolide - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
• 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: 256.380 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 256.204 Da
• Monoisotopic Mass: 256.204 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 204.000
• 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