(1r,4r)-4-methylcyclohexane-1-carboxylic acid

• ChemBase ID: 149100
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C[C@H]1CC[C@@H](CC1)C(=O)O
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-
• InChIKey: QTDXSEZXAPHVBI-LJGSYFOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-methylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-methylcyclohexane-1-carboxylic acid
• Synonyms: trans-4-Methyl-1-cyclohexanecarboxylic acid; trans-4-Methylcyclohexanecarboxylic acid; 反式-4-甲基环己羧酸; 反式-4-甲基-1-环己胺羧酸

Database IDs

• CAS Number: 13064-83-0
• EC Number: 235-959-6
• MDL Number: MFCD00074943
• PubChem SID: 162243268; 24859982
• PubChem CID: 20330

CALCULATED PROPERTIES

• Acid pKa: 4.8948717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4762659
• LogD (pH = 7.4): -0.2900723
• Log P: 2.1771755
• Molar Refractivity: 38.3945 cm^3
• Polarizability: 15.256077 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-110°C; 109-111 °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%
• Linear Formula: CH3C6H10CO2H

DETAILS

Sigma Aldrich - 331600

Packaging
1, 5 g in glass bottle