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Vinyl 2-Ethylhexanoate (stabilized with MEHQ) - >98.0%(GC), high purity , CAS No.94-04-2
Basic Description
Synonyms
AKOS015836289 | Vinylester kyseliny 2-ethylkapronove | NSC5312 | NSC-5312 | 2-ethyl hexanoic acid vinyl ester | Vinylester kyseliny 2-ethylkapronove [Czech] | Vinyl-2-ethylhexoate | NSC 5312 | VINYL 2-ETHYLHEXANOATE | Hexanoic acid, 2-ethyl-, ethenyl este
Specifications & Purity
≥98%(GC)
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Fatty Acyls
Subclass
Fatty acid esters
Intermediate Tree Nodes
Not available
Direct Parent
Fatty acid esters
Alternative Parents
Enol esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Fatty acid ester - Enol ester - 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 acid esters. These are carboxylic ester derivatives of a fatty acid.
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
488183563
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488183563
IUPAC Name
ethenyl 2-ethylhexanoate
INCHI
InChI=1S/C10H18O2/c1-4-7-8-9(5-2)10(11)12-6-3/h6,9H,3-5,7-8H2,1-2H3
InChIKey
IGBZOHMCHDADGY-UHFFFAOYSA-N
Smiles
CCCCC(CC)C(=O)OC=C
Isomeric SMILES
CCCCC(CC)C(=O)OC=C
RTECS
MO7875000
PubChem CID
62343
Molecular Weight
170.25
Beilstein
2(4)1005
Reaxy-Rn
1767220
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Insoluble in water; Soluble in Methanol
Refractive Index
1.43
Flash Point(°C)
65°C(lit.)
Boil Point(°C)
86°C/30mmHg(lit.)
Molecular Weight
170.250 g/mol
XLogP3
3.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
7
Exact Mass
170.131 Da
Monoisotopic Mass
170.131 Da
Topological Polar Surface Area
26.300 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
141.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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C2309888