4-tert-Butylcyclohexanecarboxylic Acid (cis- and trans- mixture) - ≥98% , CAS No.5451-55-8

CAS: 5451-55-8 Cat. No.: T161907 Molecular Weight: 184.28 Beilstein Registry Number: 2043190 EC Number: 611-163-8

GRADE & PURITY ≥98%

Synonyms

FT-0619506 | 4-tert-Butylcyclohexanecarboxylic acid # | 4-tert-Butylcyclohexanecarboxylic acid, purum, >=98.0% (T) | MFCD00466237 | AKOS015837823 | Cyclohexanecarboxylic acid,1-dimethylethyl)-, cis- | Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)- | C

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0619506 | 4-tert-Butylcyclohexanecarboxylic acid # | 4-tert-Butylcyclohexanecarboxylic acid, purum, >=98.0% (T) | MFCD00466237 | AKOS015837823 | Cyclohexanecarboxylic acid, 1-dimethylethyl)-, cis- | Cyclohexanecarboxylic acid, 4-(1, 1-dimethylethyl)- | C

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504757091
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757091
• Canonical Smiles: CC(C)(C)C1CCC(CC1)C(=O)O
• IUPAC Name: 4-tert-butylcyclohexane-1-carboxylic acid
• InChIKey: QVQKEGYITJBHRQ-UHFFFAOYSA-N
• INCHI: 1S/C11H20O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)
• Isomeric SMILES: CC(C)(C)C1CCC(CC1)C(=O)O
• WGK Germany: 3
• Molecular Weight: 184.28
• Beilstein: 2043190
• Reaxy-Rn: 2043187
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043187&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Menthane monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: P-menthane monoterpenoid - Monocyclic monoterpenoid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - 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 menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
• 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

• Solubility: Soluble in Methanol
• Molecular Weight: 184.270 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 184.146 Da
• Monoisotopic Mass: 184.146 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 183.000
• 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