4-propylheptan-4-ol

• ChemBase ID: 111514
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CCCC(O)(CCC)CCC
• Canonical SMILES: CCCC(CCC)(CCC)O
• InChI: InChI=1S/C10H22O/c1-4-7-10(11,8-5-2)9-6-3/h11H,4-9H2,1-3H3
• InChIKey: SJTPBRMACCDJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propylheptan-4-ol
• IUPAC Traditional name: 4-propylheptan-4-ol
• Synonyms: TRI-n-PROPYL CARBINOL; Tri-n-propyl carbinol; 4-n-Propyl-4-heptanol; 4-正丙基-4-庚醇

Database IDs

• CAS Number: 2198-72-3
• MDL Number: MFCD00046604
• PubChem SID: 162096838
• PubChem CID: 137476

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4366553
• LogD (pH = 7.4): 3.4366558
• Log P: 3.4366558
• Molar Refractivity: 49.4419 cm^3
• Polarizability: 19.78336 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• 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: 99%

DETAILS

MP Biomedicals - 05219598

MP Biomedicals Rare Chemical collection