3,5-dimethyladamantane-1-carboxylic acid

• ChemBase ID: 24702
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: C12(C(=O)O)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: OC(=O)C12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C13H20O2/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
• InChIKey: BSWOQWGHXZTDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyladamantane-1-carboxylic acid
• IUPAC Traditional name: 3,5-dimethyladamantane-1-carboxylic acid
• Synonyms: 3,5-Dimethyladamantane-1-carboxylic acid; 3,5-Dimethyladamantane-1-carboxylic acid; 3,5-二甲基金刚烷-1-羧酸

Database IDs

• CAS Number: 14670-94-1
• MDL Number: MFCD00188067
• PubChem SID: 160988009
• PubChem CID: 2736224

CALCULATED PROPERTIES

• Acid pKa: 4.7422576
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1529403
• LogD (pH = 7.4): 0.37592545
• Log P: 2.9798706
• Molar Refractivity: 57.3385 cm^3
• Polarizability: 22.99868 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C; 89-90°C; 97 - 105°C
• Boiling Point: 324°C
• Density: 1.183
• Hydrophobicity(logP): 3.503

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 97%