2-{[(2-ethylhexyl)oxy]methyl}oxirane

• ChemBase ID: 149395
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: CCCCC(CC)COCC1CO1
• Canonical SMILES: CCCCC(COCC1CO1)CC
• InChI: InChI=1S/C11H22O2/c1-3-5-6-10(4-2)7-12-8-11-9-13-11/h10-11H,3-9H2,1-2H3
• InChIKey: BBBUAWSVILPJLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-ethylhexyl)oxy]methyl}oxirane
• IUPAC Traditional name: 2-{[(2-ethylhexyl)oxy]methyl}oxirane
• Synonyms: 2-Ethylhexyl glycidyl ether; 辛基缩水甘油醚

Database IDs

• CAS Number: 2461-15-6
• EC Number: 219-553-6
• MDL Number: MFCD00005141
• PubChem SID: 24855155; 162243560
• PubChem CID: 17162

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9883938
• LogD (pH = 7.4): 2.9883938
• Log P: 2.9883938
• Molar Refractivity: 53.9054 cm^3
• Polarizability: 21.643587 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-62 °C/0.3 mmHg(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 0.891 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.434(lit.)

Safety Information

• RTECS: TZ3300000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H22O2

DETAILS

Sigma Aldrich - 251747

Packaging
1 L in glass bottle
250 mL in glass bottle