4-hydroxybicyclo[2.2.2]octane-1-carboxylic acid - ≥97% , CAS No.1127-13-5

CAS: 1127-13-5 Cat. No.: H172094 Molecular Weight: 170.208 EC Number: 867-353-8

GRADE & PURITY ≥97%

Synonyms

SY037182 | DTXSID50502564 | A846837 | 4-hydroxy-bicyclo[2.2.2]octane-1-carboxylic acid | Bicyclo[2.2.2]octane-1-carboxylic acid, 4-hydroxy- | AKOS006302239 | 4-hydroxybicyclo[2.2.2]octane-1-carboxylic acid | SB83979 | SCHEMBL2826212 | AMY19105 | MFCD00102

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY037182 | DTXSID50502564 | A846837 | 4-hydroxy-bicyclo[2.2.2]octane-1-carboxylic acid | Bicyclo[2.2.2]octane-1-carboxylic acid, 4-hydroxy- | AKOS006302239 | 4-hydroxybicyclo[2.2.2]octane-1-carboxylic acid | SB83979 | SCHEMBL2826212 | AMY19105 | MFCD00102

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC2(CCC1(CC2)C(=O)O)O
• IUPAC Name: 4-hydroxybicyclo[2.2.2]octane-1-carboxylic acid
• InChIKey: LXQJPKMORWPZGM-UHFFFAOYSA-N
• INCHI: 1S/C9H14O3/c10-7(11)8-1-4-9(12,5-2-8)6-3-8/h12H,1-6H2,(H,10,11)
• Isomeric SMILES: C1CC2(CCC1(CC2)C(=O)O)O
• Molecular Weight: 170.208
• Reaxy-Rn: 2691241
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2691241&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Tertiary alcohols
• Alternative Parents: Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Tertiary alcohol - Cyclic alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
• 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

• Molecular Weight: 170.210 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 170.094 Da
• Monoisotopic Mass: 170.094 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 197.000
• 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