4-tert-butylcyclohexane-1-carboxylic acid

• ChemBase ID: 148322
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CC(C)(C)C1CCC(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCC(CC1)C(C)(C)C
• InChI: 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)
• InChIKey: QVQKEGYITJBHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-tert-butylcyclohexane-1-carboxylic acid
• Synonyms: 4-tert-Butylcyclohexanecarboxylic acid; 4-tert-Butylcyclohexanecarboxylic acid, predominantly trans; 4-叔丁基环己基甲酸; 4-叔丁基环己基甲酸, 主要为反式

Database IDs

• CAS Number: 5451-55-8
• EC Number: 000-000-0
• MDL Number: MFCD00042622
• Beilstein Number: 2043187
• PubChem SID: 162242498; 24863350
• PubChem CID: 136759

CALCULATED PROPERTIES

• Acid pKa: 5.0472255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6252453
• LogD (pH = 7.4): 0.88210386
• Log P: 3.2088106
• Molar Refractivity: 52.0192 cm^3
• Polarizability: 20.77036 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98+%; 99%
• Linear Formula: (CH3)3CC6H10CO2H

DETAILS

Sigma Aldrich - 374938

Packaging
25 g in poly bottle
5 g in glass bottle