3-ethylheptan-2-ol

• ChemBase ID: 109700
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCCCC(CC)C(C)O
• Canonical SMILES: CCCCC(C(O)C)CC
• InChI: InChI=1S/C9H20O/c1-4-6-7-9(5-2)8(3)10/h8-10H,4-7H2,1-3H3
• InChIKey: MMQDVLWWGWJSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylheptan-2-ol
• IUPAC Traditional name: 3-ethylheptan-2-ol
• Synonyms: 3-ETHYL-2-HEPTANOL; 3-Heptyl methyl carbinol; 3-Ethyl-2-heptanol, erythro + threo; 3-乙基-2-庚醇, threo + erythro

Database IDs

• CAS Number: 19780-39-3
• MDL Number: MFCD00046644
• PubChem SID: 162089316
• PubChem CID: 542286

CALCULATED PROPERTIES

• Acid pKa: 18.516483
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9205756
• LogD (pH = 7.4): 2.9205759
• Log P: 2.9205759
• Molar Refractivity: 44.8283 cm^3
• Polarizability: 17.937511 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: 26-37
• 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%

DETAILS

MP Biomedicals - 05212260

MP Biomedicals Rare Chemical collection