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n-Octyl Acetoacetate - >95.0%(GC), high purity , CAS No.16436-00-3
Basic Description
Synonyms
ACETOACETICACIDN-OCTYLESTER | Acetessigsaureoctylester | EINECS 240-491-0 | N-OCTYL ACETYLACETATE | PL4K8GV3K4 | A0915 | n-Octyl Acetoacetate | 1-OCTYL 3-OXOBUTANOATE | AKOS005267097 | octyl 3-oxobutanoate | D88350 | Octyl 3-oxobutanoate, AldrichCPR | FT-
Specifications & Purity
≥95%(GC)
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Fatty Acyls
Subclass
Fatty alcohol esters
Intermediate Tree Nodes
Not available
Direct Parent
Fatty alcohol esters
Alternative Parents
Fatty acid esters Beta-keto acids and derivatives 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic acyclic compounds
Substituents
Fatty alcohol ester - Fatty acid ester - Beta-keto acid - 1,3-dicarbonyl compound - Keto acid - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
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
Pubchem Sid
504755812
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504755812
IUPAC Name
octyl 3-oxobutanoate
INCHI
InChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-15-12(14)10-11(2)13/h3-10H2,1-2H3
InChIKey
IKYDDBGYKFPTGF-UHFFFAOYSA-N
Smiles
CCCCCCCCOC(=O)CC(=O)C
Isomeric SMILES
CCCCCCCCOC(=O)CC(=O)C
Molecular Weight
214.31
Reaxy-Rn
1776109
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1776109&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.44
Boil Point(°C)
198°C/150mmHg(lit.)
Molecular Weight
214.300 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
10
Exact Mass
214.157 Da
Monoisotopic Mass
214.157 Da
Topological Polar Surface Area
43.400 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
187.000
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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