3,5-dimethylheptan-3-ol

• ChemBase ID: 295652
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCC(C)CC(C)(CC)O
• Canonical SMILES: CCC(CC(CC)(O)C)C
• InChI: InChI=1S/C9H20O/c1-5-8(3)7-9(4,10)6-2/h8,10H,5-7H2,1-4H3
• InChIKey: NOSOEGQGQOMHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylheptan-3-ol
• IUPAC Traditional name: 3,5-dimethylheptan-3-ol
• Synonyms: Ethyl methyl 2-methylbutyl carbinol; 3,5-Dimethyl-3-heptanol, erythro + threo; 3,5-二甲基-3-庚醇, 赤式+苏式

Database IDs

• CAS Number: 19549-74-7
• MDL Number: MFCD00046585
• PubChem SID: 180681183
• PubChem CID: 140546

CALCULATED PROPERTIES

• Acid pKa: 19.347185
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7565837
• LogD (pH = 7.4): 2.7565837
• Log P: 2.7565837
• Molar Refractivity: 44.8655 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%