2-methylundecane

• ChemBase ID: 295319
• Molecular Formular: C12H26
• Molecular Mass: 170.33484
• Monoisotopic Mass: 170.20345083
• SMILES: CCCCCCCCCC(C)C
• Canonical SMILES: CCCCCCCCCC(C)C
• InChI: InChI=1S/C12H26/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-11H2,1-3H3
• InChIKey: GTJOHISYCKPIMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylundecane
• IUPAC Traditional name: 2-methylundecane
• Synonyms: 2,2,4,6,6-Pentamethylheptane; Isododecane, mixture of isomers; 异十二烷, 异构体混合物

Database IDs

• CAS Number: 31807-55-3
• EC Number: 250-816-8
• MDL Number: MFCD00036106
• PubChem SID: 180680850
• PubChem CID: 23459

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

• Boiling Point: 170-195°C
• Flash Point: 42°C(108°F)
• Density: 0.74
• Refractive Index: 1.4210

Safety Information

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

Product Information

• Purity: tech. 80%