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5，5，8，8-tetramethyl-5，6，7，8-tetrahydro-2-naphthalenecarboxylicacid - ≥98%, high purity , CAS No.103031-30-7
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Naphthalenes
Subclass
Naphthalenecarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Naphthalenecarboxylic acids
Alternative Parents
Tetralins Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
2-naphthalenecarboxylic acid - Tetralin - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid
INCHI
InChI=1S/C15H20O2/c1-14(2)7-8-15(3,4)12-9-10(13(16)17)5-6-11(12)14/h5-6,9H,7-8H2,1-4H3,(H,16,17)
InChIKey
KSEZYZSBKCPEKP-UHFFFAOYSA-N
Smiles
CC1(CCC(C2=C1C=CC(=C2)C(=O)O)(C)C)C
Isomeric SMILES
CC1(CCC(C2=C1C=CC(=C2)C(=O)O)(C)C)C
Alternate CAS
103031-30-7
PubChem CID
227638
NSC Number
19537
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
232.320 g/mol
XLogP3
4.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
232.146 Da
Monoisotopic Mass
232.146 Da
Topological Polar Surface Area
37.300 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
317.000
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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