Ethyl 3-hydroxycyclohexanecarboxylate - ≥98%(mixture of isomers) , CAS No.94160-25-5

CAS: 94160-25-5 Cat. No.: E472677 Formule: C₉H₁₆O₃ Poids moléculaire: 172.22

GRADE & PURITY ≥98%(mixture of isomers)

Synonyms

SB23091 | A916752 | Ethyl3-hydroxycyclohexanecarboxylate | BGAOLPQGOBDXBH-UHFFFAOYSA-N | Ethyl 3-hydroxycyclohexanecarboxylate | ETHYL 3-HYDROXY-CYCLOHEXANECARBOXYLATE | SB23090 | SY343919 | EINECS 303-308-6 | ethyl 3-hydroxycyclohexane-1-carboxylate | DT

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

SB23091 | A916752 | Ethyl3-hydroxycyclohexanecarboxylate | BGAOLPQGOBDXBH-UHFFFAOYSA-N | Ethyl 3-hydroxycyclohexanecarboxylate | ETHYL 3-HYDROXY-CYCLOHEXANECARBOXYLATE | SB23090 | SY343919 | EINECS 303-308-6 | ethyl 3-hydroxycyclohexane-1-carboxylate | DT

Spécifications et pureté

≥98%(mixture of isomers)

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%(mixture of isomers)

Noms et identifiants

• Pubchem Sid: 528759221
• Sourires canoniques: CCOC(=O)C1CCCC(C1)O
• IUPAC Name: ethyl 3-hydroxycyclohexane-1-carboxylate
• InChIKey: BGAOLPQGOBDXBH-UHFFFAOYSA-N
• INCHI: 1S/C9H16O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7-8,10H,2-6H2,1H3
• Isomères SMILES: CCOC(=O)C1CCCC(C1)O
• WGK Allemagne: 3
• Poids moléculaire: 172.22
• Reaxy-Rn: 3197147
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3197147&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclohexanols
• Alternative Parents: Cyclic alcohols and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexanol - Cyclic alcohol - 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 cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane 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.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Point d'éclair (°F): >230 °F
• Point d'éclair (°C): >110 °C
• Poids moléculaire: 172.220 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 172.11 Da
• Monoisotopic Mass: 172.11 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 156.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1