2-(4-methylcyclohexyl)acetic acid

• ChemBase ID: 149525
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CC1CCC(CC1)CC(=O)O
• Canonical SMILES: CC1CCC(CC1)CC(=O)O
• InChI: InChI=1S/C9H16O2/c1-7-2-4-8(5-3-7)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
• InChIKey: OQZGYMRYZAKXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylcyclohexyl)acetic acid
• IUPAC Traditional name: (4-methylcyclohexyl)acetic acid
• Synonyms: 4-Methylcyclohexaneacetic acid, mixture of cis and trans; 2-(4-methylcyclohexyl)acetic acid; 4-甲基环己烷乙酸，顺反异构体混合物

Database IDs

• CAS Number: 6603-71-0
• MDL Number: MFCD00074993
• PubChem SID: 162243690; 24860086
• PubChem CID: 3616945

CALCULATED PROPERTIES

• Acid pKa: 5.0004044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7471583
• LogD (pH = 7.4): -0.004479769
• Log P: 2.365777
• Molar Refractivity: 42.9696 cm^3
• Polarizability: 17.092506 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Flash Point: 113 °C; 235.4 °F
• Hydrophobicity(logP): 2.975

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: 95%; 97%
• Linear Formula: CH3C6H10CH2CO2H

DETAILS

Sigma Aldrich - 332852

Packaging
5 g in glass bottle