2,2,4,4-tetramethylpentane

• ChemBase ID: 295723
• Molecular Formular: C9H20
• Molecular Mass: 128.2551
• Monoisotopic Mass: 128.15650064
• SMILES: CC(C)(C)CC(C)(C)C
• Canonical SMILES: CC(CC(C)(C)C)(C)C
• InChI: InChI=1S/C9H20/c1-8(2,3)7-9(4,5)6/h7H2,1-6H3
• InChIKey: GUMULFRCHLJNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4,4-tetramethylpentane
• IUPAC Traditional name: 2,2,4,4-tetramethylpentane
• Synonyms: Di-tert-butylmethane; 2,2,4,4-Tetramethylpentane; 2,2,4,4-四甲基戊烷

Database IDs

• CAS Number: 1070-87-7
• MDL Number: MFCD00060873
• PubChem SID: 180681254
• PubChem CID: 14058

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8607016
• LogD (pH = 7.4): 3.8607016
• Log P: 3.8607016
• Molar Refractivity: 42.8546 cm^3
• Polarizability: 17.36981 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121°C
• Flash Point: 6°C(43°F)
• Density: 0.72

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: UN3295
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11
• Safety Statements: 9-16-33-60
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H225
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 98%