cis-4-tert-Butylcyclohexanecarboxylic Acid - ≥98%(GC)(T) , CAS No.943-28-2

CAS: 943-28-2 Cat. No.: C153649 Fórmula: C₁₁H₂₀O₂ Peso molecular: 184.28 Beilstein Registry Number: 9(4)87 Número CE: 678-174-8

GRADE & PURITY ≥98%(GC)(T)

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

Sinónimos

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

Especificações e pureza

≥98%(GC)(T)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)(T)

Nomes e identificadores

Pubchem Sid

508817090

Sorrisos canónicos

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)

SMILES isoméricas

CC(C)(C)C1CCC(CC1)C(=O)O

Peso molecular

184.28

Beilstein

9(4)87

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
    • Classe Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 117 °C
• Peso molecular: 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