2,3-dimethylheptan-3-ol

• ChemBase ID: 112491
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCCCC(C)(O)C(C)C
• Canonical SMILES: CCCCC(C(C)C)(O)C
• InChI: InChI=1S/C9H20O/c1-5-6-7-9(4,10)8(2)3/h8,10H,5-7H2,1-4H3
• InChIKey: JIEGVNXCNNWVPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylheptan-3-ol
• IUPAC Traditional name: 2,3-dimethylheptan-3-ol
• Synonyms: 2,3-DIMETHYL-3-HEPTANOL; n-Butyl isopropyl methyl carbinol; 2,3-Dimethyl-3-heptanol; 2,3-二甲基-3-庚醇

Database IDs

• CAS Number: 19549-71-4
• MDL Number: MFCD00046605
• PubChem SID: 162097395
• PubChem CID: 140544

CALCULATED PROPERTIES

• Acid pKa: 19.665716
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8345373
• LogD (pH = 7.4): 2.8345375
• Log P: 2.8345375
• Molar Refractivity: 44.7885 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

• Density: 0.83

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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: 94%

DETAILS

MP Biomedicals - 05224393

MP Biomedicals Rare Chemical collection