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cis-methyl 2,2-dimethyl-3-hydroxycyclobutanecarboxylate - 97%, high purity , CAS No.1392804-41-9
Discover cis-methyl 2,2-dimethyl-3-hydroxycyclobutanecarboxylate by Aladdin Scientific in 97% for only $180.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
1392804-41-9 | cis-Methyl 2,2-dimethyl-3-hydroxycyclobutanecarboxylate | (1R,3S)-rel-Methyl 3-hydroxy-2,2-dimethylcyclobutanecarboxylate | METHYL (1R,3S)-3-HYDROXY-2,2-DIMETHYLCYCLOBUTANE-1-CARBOXYLATE | Cyclobutanecarboxylic acid, 3-hydroxy-2,2-dimethyl-, methyl
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
Carboxylic acid derivatives
Intermediate Tree Nodes
Carboxylic acid esters
Direct Parent
Methyl esters
Alternative Parents
Secondary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic homomonocyclic compounds
Substituents
Methyl ester - Secondary alcohol - Cyclobutanol - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl 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
methyl (1R,3S)-3-hydroxy-2,2-dimethylcyclobutane-1-carboxylate
INCHI
InChI=1S/C8H14O3/c1-8(2)5(4-6(8)9)7(10)11-3/h5-6,9H,4H2,1-3H3/t5-,6-/m0/s1
InChIKey
CXBVPPWGWUOBMX-WDSKDSINSA-N
Smiles
CC1(C(CC1O)C(=O)OC)C
Isomeric SMILES
CC1([C@@H](C[C@@H]1O)C(=O)OC)C
Molecular Weight
158.197
Reaxy-Rn
54585892
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=54585892&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
158.190 g/mol
XLogP3
0.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
158.094 Da
Monoisotopic Mass
158.094 Da
Topological Polar Surface Area
46.500 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
174.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
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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