4-methyloctan-4-ol

• ChemBase ID: 295611
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCCCC(C)(CCC)O
• Canonical SMILES: CCCCC(CCC)(O)C
• InChI: InChI=1S/C9H20O/c1-4-6-8-9(3,10)7-5-2/h10H,4-8H2,1-3H3
• InChIKey: RXSIKQJQLQRQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyloctan-4-ol
• IUPAC Traditional name: 4-octanol, 4-methyl-
• Synonyms: n-Butyl methyl n-propyl carbinol; 4-Methyl-4-octanol; 4-甲基-4-辛醇

Database IDs

• CAS Number: 23418-37-3
• MDL Number: MFCD00021843
• PubChem SID: 180681142
• PubChem CID: 141031

CALCULATED PROPERTIES

• Acid pKa: 19.347225
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9141333
• LogD (pH = 7.4): 2.9141333
• Log P: 2.9141333
• Molar Refractivity: 44.9179 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-83°C/18mm
• Density: 0.82
• Refractive Index: 1.4510

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-H227
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%