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2-Ethyl-3-methylbutanal - ≥95%, high purity , CAS No.26254-92-2
2-Ethyl-3-methylbutanal - ≥95%, high purity , CAS No.26254-92-2
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organic oxides
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Organic oxides
Alternative Parents
Hydrocarbon derivatives Aldehydes
Molecular Framework
Aliphatic acyclic compounds
Substituents
Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.
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
2-ethyl-3-methylbutanal
INCHI
InChI=1S/C7H14O/c1-4-7(5-8)6(2)3/h5-7H,4H2,1-3H3
InChIKey
SHGPBDQRELYPLO-UHFFFAOYSA-N
Smiles
CCC(C=O)C(C)C
Isomeric SMILES
CCC(C=O)C(C)C
Alternate CAS
26254-92-2
PubChem CID
123413
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
114.190 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
3
Exact Mass
114.104 Da
Monoisotopic Mass
114.104 Da
Topological Polar Surface Area
17.100 Ų
Heavy Atom Count
8
Formal Charge
0
Complexity
66.800
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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