1-methoxypropane

• ChemBase ID: 128326
• Molecular Formular: C4H10O
• Molecular Mass: 74.1216
• Monoisotopic Mass: 74.07316494
• SMILES: O(CCC)C
• Canonical SMILES: CCCOC
• InChI: InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3
• InChIKey: VNKYTQGIUYNRMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxypropane
• IUPAC Traditional name: methoxypropane
• Synonyms: Propane, 1-methoxy-; methyl propyl ether; Metopryl; Neothyl; propane, 1-methoxy; methyl n-propyl ether; Methoxypropane; 1-Methoxypropane; 甲丙醚; 1-甲氧基丙烷

Database IDs

• CAS Number: 557-17-5
• EC Number: 209-158-7
• MDL Number: MFCD00059399
• PubChem SID: 162222634
• PubChem CID: 11182
• Chemspider ID: 10709
• Wikipedia Title: Methoxypropane

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0038798
• LogD (pH = 7.4): 1.0038798
• Log P: 1.0038798
• Molar Refractivity: 22.2851 cm^3
• Polarizability: 8.788117 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 30.5 g/L in water
• Boiling Point: 38.8°C
• Flash Point: < -20 °C
• Density: 0.712 g/mL at 25 °C; 0.7356 g/cm^3
• Refractive Index: 1.35837 (14.3 °C); n20/D 1.357
• Viscosity: 0.3064 cP (0.3 °C)

Safety Information

• RTECS: KO2280000
• European Hazard Symbols: Highly flammable (F+)
• UN Number: 2612
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-52/53
• Safety Statements: 61; R
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• NFPA704:
  

  3

  0

  0
• Explode Limits: 1.9-11.8
• GHS Hazard statements: H224
• GHS Precautionary statements: P210
• RID/ADR: UN 2612 3/PG 2

Pharmacology Properties

• Admin Routes: inhalation

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H10O

DETAILS

Sigma Aldrich - 709158

Packaging
5, 25 g in glass bottle