2-cycloheptylacetic acid

• ChemBase ID: 235467
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C(=O)(CC1CCCCCC1)O
• Canonical SMILES: OC(=O)CC1CCCCCC1
• InChI: InChI=1S/C9H16O2/c10-9(11)7-8-5-3-1-2-4-6-8/h8H,1-7H2,(H,10,11)
• InChIKey: DQNWKASPZFJVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cycloheptylacetic acid
• IUPAC Traditional name: cycloheptylacetic acid
• Synonyms: 2-cycloheptylacetic acid; Cycloheptaneacetic acid; Cycloheptylacetic acid; 环庚醋酸

Database IDs

• CAS Number: 4401-20-1
• EC Number: 000-000-0
• MDL Number: MFCD01075701
• Beilstein Number: 1935484
• PubChem SID: 164291377
• PubChem CID: 227401

CALCULATED PROPERTIES

• Acid pKa: 5.0004044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9047079
• LogD (pH = 7.4): 0.15306982
• Log P: 2.5233266
• Molar Refractivity: 43.022 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: 14-15°C
• Boiling Point: 110-112°C/1mm
• Density: 1.023
• Refractive Index: 1.4725
• Hydrophobicity(logP): 3.015

Safety Information

• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 95%; 99%