Ethyl 5-(3-thienyl)pentanoate - ≥95% , CAS No.890098-01-8

CAS: 890098-01-8 Cat. No.: E1277897 분자식: C₁₁H₁₆O₂S 분자량: 212.31 PubChem CID: 24722731

등급 & 순도 ≥95%

Storage

Room temperature

Shipped In

Normal

사양

사양 및 순도

≥95%

보관 조건

Room temperature

배송

Normal

순수함

≥95%

이름과 식별자

정식 스마일

CCOC(=O)CCCCC1=CSC=C1

IUPAC Name

ethyl 5-thiophen-3-ylpentanoate

InChIKey

LBLVHVWHQUZFJO-UHFFFAOYSA-N

INCHI

1S/C11H16O2S/c1-2-13-11(12)6-4-3-5-10-7-8-14-9-10/h7-9H,2-6H2,1H3

이성체 SMILES

CCOC(=O)CCCCC1=CSC=C1

PubChem CID

24722731

분자량

212.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Thiophenes Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fatty acid ester - Heteroaromatic compound - Thiophene - Carboxylic acid ester - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 분자량: 212.310 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 212.087 Da
• Monoisotopic Mass: 212.087 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 171.000
• 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