3-methyldodecane

• ChemBase ID: 111827
• Molecular Formular: C13H28
• Molecular Mass: 184.36142
• Monoisotopic Mass: 184.2191009
• SMILES: CCCCCCCCCC(C)CC
• Canonical SMILES: CCCCCCCCCC(CC)C
• InChI: InChI=1S/C13H28/c1-4-6-7-8-9-10-11-12-13(3)5-2/h13H,4-12H2,1-3H3
• InChIKey: GRJUENNHVNYCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyldodecane
• IUPAC Traditional name: 3-methyldodecane
• Synonyms: 3-METHYLDODECANE

Database IDs

• CAS Number: 17312-57-1
• PubChem SID: 162097314
• PubChem CID: 28469

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.085569
• LogD (pH = 7.4): 6.085569
• Log P: 6.085569
• Molar Refractivity: 61.562798 cm^3
• Polarizability: 24.757622 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 05221201

MP Biomedicals Rare Chemical collection