1,3-dimethyladamantane

• ChemBase ID: 74498
• Molecular Formular: C12H20
• Molecular Mass: 164.2872
• Monoisotopic Mass: 164.15650064
• SMILES: CC12CC3CC(C1)CC(C3)(C2)C
• Canonical SMILES: CC12CC3CC(C1)CC(C2)(C3)C
• InChI: InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3
• InChIKey: CWNOIUTVJRWADX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 702-79-4
• EC Number: 211-870-8
• MDL Number: MFCD00074755
• PubChem SID: 162039417
• PubChem CID: 12800

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4881308
• LogD (pH = 7.4): 3.4881308
• Log P: 3.4881308
• Molar Refractivity: 51.1462 cm^3
• Polarizability: 20.677776 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C
• Boiling Point: 201°C; 201°C
• Flash Point: 52°C(126°F)
• Density: 0.902
• Refractive Index: 1.4780

Safety Information

• UN Number: UN3295
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 60
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 98%