Methyl 3-hydroxycyclohexanecarboxylate(mixture of isomers) - ≥97%(mixture of isomers) , CAS No.37722-82-0

CAS: 37722-82-0 Cat. No.: M638239 Formule: C₈H₁₄O₃ Poids moléculaire: 158.19 Numéro CE: 830-877-2

GRADE & PURITY ≥97%(mixture of isomers)

Synonyms

A874019 | Diisopropyl (2E)-2-butenedioate # | SY344599 | AKOS015995202 | SB22781 | SB23064 | Cyclohexanecarboxylic acid, 3-hydroxy-, methyl ester | FT-0704181 | SY245834 | CHEBI:191771 | EN300-170560 | 2-Phenylethyl 2-methyl-2-butenoate, (E)- | Z125543971

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonymes

A874019 | Diisopropyl (2E)-2-butenedioate # | SY344599 | AKOS015995202 | SB22781 | SB23064 | Cyclohexanecarboxylic acid, 3-hydroxy-, methyl ester | FT-0704181 | SY245834 | CHEBI:191771 | EN300-170560 | 2-Phenylethyl 2-methyl-2-butenoate, (E)- | Z125543971

Spécifications et pureté

≥97%(mixture of isomers)

Conditions de stockage de stockage

Store at 2-8°C,Argon charged,Desiccated

Expédié en

Wet ice

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

Pureté

≥97%(mixture of isomers)

Noms et identifiants

• Sourires canoniques: COC(=O)C1CCCC(C1)O
• IUPAC Name: methyl 3-hydroxycyclohexane-1-carboxylate
• InChIKey: OXQRLBFDJMSRMM-UHFFFAOYSA-N
• INCHI: 1S/C8H14O3/c1-11-8(10)6-3-2-4-7(9)5-6/h6-7,9H,2-5H2,1H3
• Isomères SMILES: COC(=O)C1CCCC(C1)O
• CAS alternatif: 37722-82-0
• Poids moléculaire: 158.19
• Reaxy-Rn: 2962940
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2962940&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: Methyl esters Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexanol - Methyl ester - 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

• Poids moléculaire: 158.190 g/mol
• XLogP3: 0.700
• 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: 144.000
• 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