4-(benzyloxy)butan-1-ol

• ChemBase ID: 146968
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: c1ccc(cc1)COCCCCO
• Canonical SMILES: OCCCCOCc1ccccc1
• InChI: InChI=1S/C11H16O2/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
• InChIKey: TYROJDFHUXSBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)butan-1-ol
• IUPAC Traditional name: 4-(benzyloxy)butan-1-ol
• Synonyms: Tetramethylene glycol monobenzyl ether; 4-Benzyloxy-1-butanol; 4-(Benzyloxy)butan-1-ol; 4-苄氧基-1-丁醇; 四亚甲基乙二醇单苄醚

Database IDs

• CAS Number: 4541-14-4
• MDL Number: MFCD00155211
• Beilstein Number: 1944253
• PubChem SID: 24869586; 162241160
• PubChem CID: 562212

CALCULATED PROPERTIES

• Acid pKa: 15.970745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.736243
• LogD (pH = 7.4): 1.7362429
• Log P: 1.736243
• Molar Refractivity: 53.4274 cm^3
• Polarizability: 20.84424 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 216-256 °C(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 1.025 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.513; n20/D 1.513(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: ≥95.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: C6H5CH2O(CH2)4OH

DETAILS

Sigma Aldrich - 459690

Packaging
5, 25 mL in glass bottle