3-methoxypropan-1-ol

• ChemBase ID: 10739
• Molecular Formular: C4H10O2
• Molecular Mass: 90.121
• Monoisotopic Mass: 90.06807956
• SMILES: COCCCO
• Canonical SMILES: COCCCO
• InChI: InChI=1S/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3
• InChIKey: JDFDHBSESGTDAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypropan-1-ol
• IUPAC Traditional name: 1-propanol, 3-methoxy-
• Synonyms: 3-METHOXY-1-PROPANOL; 3-Methoxypropanol-1; 1-Hydroxy-3-methoxypropane; 3-Methoxypropan-1-ol; 3-Methoxy-1-propanol; 3-甲氧基-1-丙醇

Database IDs

• CAS Number: 1320-67-8; 1589-49-7
• EC Number: 433-230-9
• MDL Number: MFCD00039550
• Beilstein Number: 1731204
• PubChem SID: 24864000; 160974046
• PubChem CID: 74116

CALCULATED PROPERTIES

• Acid pKa: 15.899731
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5055928
• LogD (pH = 7.4): -0.5055928
• Log P: -0.5055928
• Molar Refractivity: 24.1702 cm^3
• Polarizability: 9.428219 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-152 °C; 150-152°C; 151°C; 153°C
• Flash Point: 100.4 °F; 38 °C; 38°C
• Density: 0.942 g/mL at 20 °C(lit.); 0.95
• Refractive Index: n20/D 1.413
• Hydrophobicity(logP): -0.425

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Irritant
• RTECS: UB7650000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1987
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-38; R:10
• Safety Statements: 16-37; S:9-16-29
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319
• 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: ≥98.0% (GC); 95%; 98%
• Empirical Formula (Hill Notation): C4H10O2

DETAILS

Sigma Aldrich - 38457

Packaging
10, 50 mL in glass bottle