2,4-dimethylheptan-3-ol

• ChemBase ID: 109578
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCCC(C)C(O)C(C)C
• Canonical SMILES: CCCC(C(C(C)C)O)C
• InChI: InChI=1S/C9H20O/c1-5-6-8(4)9(10)7(2)3/h7-10H,5-6H2,1-4H3
• InChIKey: PSCLFHNWSAXNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylheptan-3-ol
• IUPAC Traditional name: 2,4-dimethylheptan-3-ol
• Synonyms: 2,4-DIMETHYL-3-HEPTANOL; 2-Pentyl isopropyl carbinol; 2,4-Dimethyl-3-heptanol, erythro + threo; 2,4-二甲基-3-庚醇,赤式+苏式

Database IDs

• CAS Number: 19549-72-5
• MDL Number: MFCD00027148
• PubChem SID: 162095193
• PubChem CID: 140545

CALCULATED PROPERTIES

• Acid pKa: 19.40809
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9189336
• LogD (pH = 7.4): 2.9189336
• Log P: 2.9189336
• Molar Refractivity: 44.6219 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• 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 - 05211640

MP Biomedicals Rare Chemical collection