3,3-dimethylheptane

• ChemBase ID: 295582
• Molecular Formular: C9H20
• Molecular Mass: 128.2551
• Monoisotopic Mass: 128.15650064
• SMILES: CCCCC(C)(C)CC
• Canonical SMILES: CCCCC(CC)(C)C
• InChI: InChI=1S/C9H20/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3
• InChIKey: BVAKDOXCVSMKHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylheptane
• IUPAC Traditional name: heptane, 3,3-dimethyl-
• Synonyms: 3,3-Dimethylheptane; 3,3-二甲基庚烷

Database IDs

• CAS Number: 4032-86-4
• MDL Number: MFCD00048811
• PubChem SID: 180681113
• PubChem CID: 520991

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1627727
• LogD (pH = 7.4): 4.1627727
• Log P: 4.1627727
• Molar Refractivity: 43.0329 cm^3
• Polarizability: 17.36981 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137°C
• Flash Point: 23°C(73°F)
• Density: 0.72

Safety Information

• European Hazard Symbols: X
• UN Number: UN1920
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-65
• Safety Statements: 62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS08
• GHS Hazard statements: H304-H226
• GHS Precautionary statements: P210-P301+P330+P331-P315

Product Information

• Purity: 99%