2,6-dimethylheptan-2-ol

• ChemBase ID: 296065
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CC(C)CCCC(C)(C)O
• Canonical SMILES: CC(CCCC(O)(C)C)C
• InChI: InChI=1S/C9H20O/c1-8(2)6-5-7-9(3,4)10/h8,10H,5-7H2,1-4H3
• InChIKey: HGDVHRITTGWMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylheptan-2-ol
• IUPAC Traditional name: 2-heptanol, 2,6-dimethyl-
• Synonyms: 2,6-Dimethyl-2-heptanol; 2,6-二甲基-2-庚醇

Database IDs

• CAS Number: 13254-34-7
• EC Number: 236-244-1
• MDL Number: MFCD00072198
• PubChem SID: 180681596
• PubChem CID: 83268

CALCULATED PROPERTIES

• Acid pKa: 18.53077
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.67863
• LogD (pH = 7.4): 2.67863
• Log P: 2.67863
• Molar Refractivity: 44.9425 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10°C
• Boiling Point: 179-181°C
• Flash Point: 63°C(145°F)
• Density: 0.810
• Refractive Index: 1.4260

Safety Information

• RTECS: MJ3324950
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%