3-ethoxypropan-1-ol

• ChemBase ID: 74389
• Molecular Formular: C5H12O2
• Molecular Mass: 104.14758
• Monoisotopic Mass: 104.08372962
• SMILES: OCCCOCC
• Canonical SMILES: OCCCOCC
• InChI: InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3
• InChIKey: XHMWPVBQGARKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxypropan-1-ol
• IUPAC Traditional name: 3-ethoxy-1-propanol
• Synonyms: 3-ethoxypropan-1-ol; 3-Ethoxy-1-propanol; 3-Ethoxy-1-propanol; 3-乙氧基-1-丙醇

Database IDs

• CAS Number: 111-35-3
• EC Number: 203-861-2
• MDL Number: MFCD00002948
• PubChem SID: 24894645; 162039308
• PubChem CID: 8109

CALCULATED PROPERTIES

• Acid pKa: 15.899711
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14878489
• LogD (pH = 7.4): -0.14878489
• Log P: -0.14878489
• Molar Refractivity: 28.9188 cm^3
• Polarizability: 11.260503 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160°C; 160-161 °C(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 0.904 g/ml; 0.904 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.417(lit.)
• Hydrophobicity(logP): 0.104

Safety Information

• RTECS: UB5075000
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-36; R:10-36/37
• Safety Statements: 16-26-36/37/39; S:9-16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319-H332
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 95%; 97%
• Linear Formula: C2H5O(CH2)3OH

DETAILS

MP Biomedicals - 05206730

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E7401

Packaging
5, 25 g in glass bottle