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12-oxahexadecanolide - Reagent Grade, high purity , CAS No.6707-60-4
Basic Description
Synonyms
12-oxahexadecanolide, AldrichCPR | DTXCID2027703 | ST011693 | G6U2GR91JI | 12-Oxahexadecanolide | 12-oxa-hexadecanolide | STL145847 | MRMOPGVGWFNHIN-UHFFFAOYSA-N | 16-Hydroxy-12-oxahexadecanoic acid, omega-lactone | SCHEMBL114946 | 1,6-DIOXACYCLOHEPTADECA
Specifications & Purity
Reagent grade
Grade
Reagent Grade
Taxonomic Classification
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.
Names and Identifiers
IUPAC Name
1,6-dioxacycloheptadecan-7-one
INCHI
InChI=1S/C15H28O3/c16-15-11-7-5-3-1-2-4-6-8-12-17-13-9-10-14-18-15/h1-14H2
InChIKey
MRMOPGVGWFNHIN-UHFFFAOYSA-N
Smiles
C1CCCCCOCCCCOC(=O)CCCC1
Isomeric SMILES
C1CCCCCOCCCCOC(=O)CCCC1
Molecular Weight
256.39
Reaxy-Rn
158802
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=158802&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
256.380 g/mol
XLogP3
4.200
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
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