4-Methoxycarbonylcyclohexanecarboxylic acid - ≥97% , CAS No.32529-79-6

CAS: 32529-79-6 Cat. No.: M635880 Formule: C₉H₁₄O₄ Poids moléculaire: 186.21 Numéro CE: 688-950-8

QUALITÉ & PURETÉ ≥97%

Synonyms

15177-67-0 | TRANS-1,4-CYCLOHEXANEDICARBOXYLIC ACID MONOMETHYL ESTER | 32529-79-6 | 1011-85-4 | cis-4-(Methoxycarbonyl)cyclohexanecarboxylic acid | 4-(methoxycarbonyl)cyclohexanecarboxylic acid | trans-4-(Methoxycarbonyl)cyclohexanecarboxylic acid | 4-(me

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

15177-67-0 | TRANS-1,4-CYCLOHEXANEDICARBOXYLIC ACID MONOMETHYL ESTER | 32529-79-6 | 1011-85-4 | cis-4-(Methoxycarbonyl)cyclohexanecarboxylic acid | 4-(methoxycarbonyl)cyclohexanecarboxylic acid | trans-4-(Methoxycarbonyl)cyclohexanecarboxylic acid | 4-(me

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Sourires canoniques

COC(=O)C1CCC(CC1)C(=O)O

IUPAC Name

4-methoxycarbonylcyclohexane-1-carboxylic acid

InChIKey

ZQJNPHCQABYENK-UHFFFAOYSA-N

INCHI

1S/C9H14O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)

Isomères SMILES

COC(=O)C1CCC(CC1)C(=O)O

CAS alternatif

1011-85-4,32529-79-6,15177-67-0

Numéro NSC

167365

Poids moléculaire

186.21

Reaxy-Rn

1873468

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1873468&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Methyl esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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 de fusion (°C): 107-110°
• Poids moléculaire: 186.200 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 186.089 Da
• Monoisotopic Mass: 186.089 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 204.000
• 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