3-methylundecane

• ChemBase ID: 111642
• Molecular Formular: C12H26
• Molecular Mass: 170.33484
• Monoisotopic Mass: 170.20345083
• SMILES: CCCCCCCCC(C)CC
• Canonical SMILES: CCCCCCCCC(CC)C
• InChI: InChI=1S/C12H26/c1-4-6-7-8-9-10-11-12(3)5-2/h12H,4-11H2,1-3H3
• InChIKey: HTZWVZNRDDOFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylundecane
• IUPAC Traditional name: 3-methylundecane
• Synonyms: 3-METHYLUNDECANE

Database IDs

• CAS Number: 1002-43-3
• PubChem SID: 162097117
• PubChem CID: 13845

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.6410003
• LogD (pH = 7.4): 5.6410003
• Log P: 5.6410003
• Molar Refractivity: 56.9618 cm^3
• Polarizability: 22.910648 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.75 g/ml

Safety Information

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

DETAILS

MP Biomedicals - 05220157

MP Biomedicals Rare Chemical collection