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ethyl cis-(3-hydroxycyclobutyl)acetate - 97%, high purity , CAS No.1408075-71-7
Basic Description
Synonyms
ethyl 2-(3-hydroxycyclobutyl)acetate | 1408075-22-8 | Ethyl cis-(3-Hydroxycyclobutyl)acetate | 1408075-71-7 | 1408075-85-3 | Ethyl trans-(3-Hydroxycyclobutyl)acetate | Ethyl (3-Hydroxycyclobutyl)acetate | Ethyl 2-(cis-3-hydroxycyclobutyl)acetate | Ethyl 2-(trans-3-hydrox
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Alcohols and polyols
Intermediate Tree Nodes
Not available
Direct Parent
Cyclic alcohols and derivatives
Alternative Parents
Secondary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic homomonocyclic compounds
Substituents
Secondary alcohol - Cyclobutanol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl 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
ethyl 2-(3-hydroxycyclobutyl)acetate
INCHI
InChI=1S/C8H14O3/c1-2-11-8(10)5-6-3-7(9)4-6/h6-7,9H,2-5H2,1H3
InChIKey
AVEZUPSKZQQURH-UHFFFAOYSA-N
Smiles
CCOC(=O)CC1CC(C1)O
Isomeric SMILES
CCOC(=O)CC1CC(C1)O
Molecular Weight
158.197
Reaxy-Rn
23220927
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23220927&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
158.190 g/mol
XLogP3
0.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
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
138.000
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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