3-(benzyloxy)propan-1-ol

• ChemBase ID: 144767
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: c1ccc(cc1)COCCCO
• Canonical SMILES: OCCCOCc1ccccc1
• InChI: InChI=1S/C10H14O2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
• InChIKey: FUCYABRIJPUVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)propan-1-ol
• IUPAC Traditional name: 3-(benzyloxy)propan-1-ol
• Synonyms: 3-Benzyloxy-1-propanol; 3-Benzyloxypropanol; 3-苄氧基-1-丙醇; 3-苄氧基丙醇

Database IDs

• CAS Number: 4799-68-2
• MDL Number: MFCD00029659
• Beilstein Number: 1864016
• PubChem SID: 24863859; 162238979; 24848333
• PubChem CID: 347971

CALCULATED PROPERTIES

• Acid pKa: 15.899687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2188803
• LogD (pH = 7.4): 1.2188803
• Log P: 1.2188803
• Molar Refractivity: 48.7828 cm^3
• Polarizability: 19.000446 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111-114 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.045 g/mL at 20 °C(lit.); 1.049 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.516

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: C6H5CH2O(CH2)3OH
• Empirical Formula (Hill Notation): C10H14O2

DETAILS

Sigma Aldrich - 382035

Packaging
5, 25 mL in glass bottle