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alpha-cyclociral - Reagent Grade, high purity
Basic Description
Specifications & Purity
Reagent grade
Grade
Reagent Grade
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 homomonocyclic compounds
Substituents
Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic homomonocyclic 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
2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
INCHI
InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h5,7,9H,4,6H2,1-3H3
InChIKey
ZVZRJSHOOULAGB-UHFFFAOYSA-N
Smiles
CC1=CCCC(C)(C)C1C=O
Isomeric SMILES
CC1=CCCC(C1C=O)(C)C
Molecular Weight
152.23
Reaxy-Rn
1933282
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1933282&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
152.230 g/mol
XLogP3
2.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Exact Mass
152.12 Da
Monoisotopic Mass
152.12 Da
Topological Polar Surface Area
17.100 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
189.000
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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