5-(benzyloxy)pentan-1-ol

• ChemBase ID: 146371
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: c1ccc(cc1)COCCCCCO
• Canonical SMILES: OCCCCCOCc1ccccc1
• InChI: InChI=1S/C12H18O2/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2
• InChIKey: RZVDPWSEPVHOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)pentan-1-ol
• IUPAC Traditional name: 5-(benzyloxy)pentan-1-ol
• Synonyms: 5-Benzyloxy-1-pentanol; 5-苄氧基-1-戊醇

Database IDs

• CAS Number: 4541-15-5
• MDL Number: MFCD00216583
• PubChem SID: 162240569; 24866761
• PubChem CID: 221194

CALCULATED PROPERTIES

• Acid pKa: 16.843893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1808116
• LogD (pH = 7.4): 2.1808116
• Log P: 2.1808116
• Molar Refractivity: 58.0284 cm^3
• Polarizability: 22.688524 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140 °C/0.4 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.008 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.505(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Linear Formula: C6H5CH2O(CH2)5OH

DETAILS

Sigma Aldrich - 427462

Packaging
5 mL in glass bottle