2-[(propan-2-yloxy)methyl]oxirane

• ChemBase ID: 122901
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: O1C(C1)COC(C)C
• Canonical SMILES: CC(OCC1OC1)C
• InChI: InChI=1S/C6H12O2/c1-5(2)7-3-6-4-8-6/h5-6H,3-4H2,1-2H3
• InChIKey: NWLUZGJDEZBBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yloxy)methyl]oxirane
• IUPAC Traditional name: isopropyl glycidyl ether
• Synonyms: 2,3-Epoxypropyl isopropyl ether; Glycidyl isopropyl ether; 2-(isopropoxymethyl)oxirane; 2-[(propan-2-yloxy)methyl]oxirane; 异丙基缩水甘油醚

Database IDs

• CAS Number: 4016-14-2
• EC Number: 223-672-9
• MDL Number: MFCD00005139
• Beilstein Number: 103028
• PubChem SID: 24873038; 162217254; 24857535
• PubChem CID: 19920

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.73919904
• LogD (pH = 7.4): 0.73919904
• Log P: 0.73919904
• Molar Refractivity: 30.9246 cm^3
• Polarizability: 12.446784 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 131-132 °C(lit.)
• Flash Point: 33 °C; 35 °C; 91.4 °F; 95 °F
• Density: 0.924 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.410; n20/D 1.410(lit.)
• Hydrophobicity(logP): 0.495

Safety Information

• RTECS: TZ3500000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3271
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-19-36/37/38-43
• Safety Statements: 16-26-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-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 3271 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 95%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H12O2

DETAILS

Sigma Aldrich - 291463

Packaging
5, 250 mL in glass bottle