Methyl trans-4-Hydroxycyclohexanecarboxylate - ≥98%(GC) , CAS No.6125-57-1

CAS: 6125-57-1 Cat. No.: M157903 Molecular Weight: 158.2 Beilstein Registry Number: 10(3)18 EC Number: 865-939-8

GRADE & PURITY ≥98%(GC)

Synonyms

DTXSID70169830 | M1991 | trans-4-Hydroxy-cyclohexanecarboxylic acid methyl ester | cis-methyl 4-hydroxycyclohexanecarboxylate | SB11017 | AMY34207 | trans-Methyl 4-hydroxycyclohexanecarboxylate | cis-methyl4-hydroxycyclohexanecarboxylate | AM9680 | MFCD00

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID70169830 | M1991 | trans-4-Hydroxy-cyclohexanecarboxylic acid methyl ester | cis-methyl 4-hydroxycyclohexanecarboxylate | SB11017 | AMY34207 | trans-Methyl 4-hydroxycyclohexanecarboxylate | cis-methyl4-hydroxycyclohexanecarboxylate | AM9680 | MFCD00

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488186394
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186394
• Canonical Smiles: COC(=O)C1CCC(CC1)O
• IUPAC Name: methyl 4-hydroxycyclohexane-1-carboxylate
• InChIKey: HYDYVXROZHFTGB-UHFFFAOYSA-N
• INCHI: 1S/C8H14O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6-7,9H,2-5H2,1H3
• Isomeric SMILES: COC(=O)C1CCC(CC1)O
• Molecular Weight: 158.2
• Beilstein: 10(3)18
• Reaxy-Rn: 2690317
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2690317&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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

Chemical and Physical Properties

• Refractive Index: 1.47
• Boil Point(°C): 125°C/0.3mmHg(lit.)
• Molecular Weight: 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: 136.000
• 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