4-methoxycyclohexane-1-carboxylic acid

• ChemBase ID: 149241
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: COC1CCC(CC1)C(=O)O
• Canonical SMILES: COC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C8H14O3/c1-11-7-4-2-6(3-5-7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
• InChIKey: WKILSRYNRQGRMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxycyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-methoxycyclohexane-1-carboxylic acid
• Synonyms: 4-Methoxycyclohexanecarboxylic acid, mixture of cis and trans; 4-甲氧基环己烷羧酸，顺式和反式的混合物

Database IDs

• CAS Number: 95233-12-8
• MDL Number: MFCD00074992
• PubChem SID: 162243409; 24860085
• PubChem CID: 736153

CALCULATED PROPERTIES

• Acid pKa: 4.6044574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20003209
• LogD (pH = 7.4): -1.5761256
• Log P: 1.1465645
• Molar Refractivity: 40.2666 cm^3
• Polarizability: 15.984067 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Refractive Index: n20/D 1.4687(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H10CO2H

DETAILS

Sigma Aldrich - 332844

Packaging
5, 25 g in glass bottle