1,3-dimethylcyclopentane

• ChemBase ID: 112762
• Molecular Formular: C7H14
• Molecular Mass: 98.18606
• Monoisotopic Mass: 98.10955045
• SMILES: CC1CCC(C)C1
• Canonical SMILES: CC1CCC(C1)C
• InChI: InChI=1S/C7H14/c1-6-3-4-7(2)5-6/h6-7H,3-5H2,1-2H3
• InChIKey: XAZKFISIRYLAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethylcyclopentane
• IUPAC Traditional name: 1,3-dimethylcyclopentane
• Synonyms: 1,3-DIMETHYLCYCLOPENTANE, cis-trans

Database IDs

• CAS Number: 2532-58-3
• EC Number: 219-793-1
• PubChem SID: 162098350
• PubChem CID: 17149

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7968814
• LogD (pH = 7.4): 2.7968814
• Log P: 2.7968814
• Molar Refractivity: 32.1022 cm^3
• Polarizability: 12.929294 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90°C
• Density: 0.747 g/ml

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:18
• Safety Statements: S:9-16-29

DETAILS

MP Biomedicals - 05225677

MP Biomedicals Rare Chemical collection