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Spiro[3.3]heptane-2,6-dicarboxylic acid, 2,6-dimethyl ester - 97%, high purity , CAS No.37942-79-3
Basic Description
Synonyms
Dimethyl Spiro[3.3]heptane-2,6-dicarboxylate | 27259-79-6 | 37942-79-3 | 2,6-DIMETHYL SPIRO[3.3]HEPTANE-2,6-DICARBOXYLATE | Spiro[3.3]heptane-2,6-dicarboxylic acid, 2,6-dimethyl ester | Spiro[3.3]heptane-2,6-dicarboxylic acid, dimethyl ester | MFCD11099889 | DTXSID1012
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Dicarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Dicarboxylic acids and derivatives
Alternative Parents
Methyl esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic homopolycyclic compounds
Substituents
Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
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
dimethyl spiro[3.3]heptane-2,6-dicarboxylate
INCHI
InChI=1S/C11H16O4/c1-14-9(12)7-3-11(4-7)5-8(6-11)10(13)15-2/h7-8H,3-6H2,1-2H3
InChIKey
WDSRXUBJASECTM-UHFFFAOYSA-N
Smiles
COC(=O)C1CC2(C1)CC(C2)C(=O)OC
Isomeric SMILES
COC(=O)C1CC2(C1)CC(C2)C(=O)OC
PubChem CID
10262596
Molecular Weight
212.245
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
212.240 g/mol
XLogP3
1.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
212.105 Da
Monoisotopic Mass
212.105 Da
Topological Polar Surface Area
52.600 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
251.000
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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