3-ethyl-2-methylheptan-2-ol

• ChemBase ID: 295659
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CCCCC(CC)C(C)(C)O
• Canonical SMILES: CCCCC(C(O)(C)C)CC
• InChI: InChI=1S/C10H22O/c1-5-7-8-9(6-2)10(3,4)11/h9,11H,5-8H2,1-4H3
• InChIKey: IDMQBLFACWMOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-methylheptan-2-ol
• IUPAC Traditional name: 3-ethyl-2-methylheptan-2-ol
• Synonyms: Dimethyl 3-heptyl carbinol; 3-Ethyl-2-methyl-2-heptanol; 3-乙基-2-甲基-2-庚醇

Database IDs

• CAS Number: 19780-59-7
• MDL Number: MFCD00046575
• PubChem SID: 180681190
• PubChem CID: 547703

CALCULATED PROPERTIES

• Acid pKa: 19.34743
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2011523
• LogD (pH = 7.4): 3.2011526
• Log P: 3.2011526
• Molar Refractivity: 49.4665 cm^3
• Polarizability: 19.78336 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

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: 97%