2,3,4-trimethylpentan-3-ol

• ChemBase ID: 295589
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CC(C)C(C)(C(C)C)O
• Canonical SMILES: CC(C(C(C)C)(O)C)C
• InChI: InChI=1S/C8H18O/c1-6(2)8(5,9)7(3)4/h6-7,9H,1-5H3
• InChIKey: PLSMHHUFDLYURK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trimethylpentan-3-ol
• IUPAC Traditional name: 3-pentanol, 2,3,4-trimethyl-
• Synonyms: Diisopropyl methyl carbinol; 2,3,4-Trimethyl-3-pentanol; 2,3,4-三甲基-3-戊醇

Database IDs

• CAS Number: 3054-92-0
• MDL Number: MFCD00048319
• PubChem SID: 180681120
• PubChem CID: 520484

CALCULATED PROPERTIES

• Log P: 2.310373
• Molar Refractivity: 40.0581 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3103728
• LogD (pH = 7.4): 2.310373

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%