2-[(2-methylpropoxy)methyl]oxirane

• ChemBase ID: 122928
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: O1C(C1)COCC(C)C
• Canonical SMILES: CC(COCC1CO1)C
• InChI: InChI=1S/C7H14O2/c1-6(2)3-8-4-7-5-9-7/h6-7H,3-5H2,1-2H3
• InChIKey: AQKDMKKMCVJJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylpropoxy)methyl]oxirane
• IUPAC Traditional name: 2-[(2-methylpropoxy)methyl]oxirane
• Synonyms: 2-(isobutoxymethyl)oxirane; Glycidyl isobutyl ether; 2-[(2-methylpropoxy)methyl]oxirane; 缩水甘油基异丁基醚

Database IDs

• CAS Number: 3814-55-9
• EC Number: 223-303-1
• MDL Number: MFCD00055638
• PubChem SID: 24870922; 162217281
• PubChem CID: 98155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2101192
• LogD (pH = 7.4): 1.2101192
• Log P: 1.2101192
• Molar Refractivity: 35.5014 cm^3
• Polarizability: 14.282731 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160 °C/750 mmHg(lit.)
• Flash Point: 120.2 °F; 49 °C
• Density: 0.909 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.416(lit.)
• Hydrophobicity(logP): 1.114

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-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
• RID/ADR: UN 3271 3/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H14O2