2-(cyclohex-1-en-1-yl)acetic acid

• ChemBase ID: 271437
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C(=O)(CC1=CCCCC1)O
• Canonical SMILES: OC(=O)CC1=CCCCC1
• InChI: InChI=1S/C8H12O2/c9-8(10)6-7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,9,10)
• InChIKey: KDFBPHXESBPHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)acetic acid
• IUPAC Traditional name: cyclohex-1-en-1-ylacetic acid
• Synonyms: 2-(cyclohex-1-en-1-yl)acetic acid; Cyclohex-1-enylacetic acid; 1-Cyclohexene-1-acetic acid; 1-环己烯基乙酸

Database IDs

• CAS Number: 18294-87-6
• EC Number: 242-172-1
• MDL Number: MFCD00015482
• PubChem SID: 164327347
• PubChem CID: 86699

CALCULATED PROPERTIES

• Acid pKa: 4.800127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8949173
• LogD (pH = 7.4): -0.87949795
• Log P: 1.6731786
• Molar Refractivity: 39.271 cm^3
• Polarizability: 15.010765 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid/low melting solid
• Melting Point: 33°C
• Boiling Point: 140-142°C/25mm
• Density: 1.04
• Refractive Index: 1.4775
• Hydrophobicity(logP): 2.172

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%