2,4,4-trimethyl-4,5-dihydro-1,3-oxazole

• ChemBase ID: 150349
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: CC1=NC(CO1)(C)C
• Canonical SMILES: CC1=NC(CO1)(C)C
• InChI: InChI=1S/C6H11NO/c1-5-7-6(2,3)4-8-5/h4H2,1-3H3
• InChIKey: HZRZMHNRCSIQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,4-trimethyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 2,4,4-trimethyl-5H-1,3-oxazole
• Synonyms: 2,4,4-Trimethyl-4,5-dihydrooxazole; 2,4,4-Trimethyl-2-oxazoline; 2,4,4-三甲基-2-噁唑

Database IDs

• CAS Number: 1772-43-6
• EC Number: 217-201-6
• MDL Number: MFCD00005301
• PubChem SID: 24850765; 162244510
• PubChem CID: 74496

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.64319485
• LogD (pH = 7.4): 0.65134114
• Log P: 0.651446
• Molar Refractivity: 31.7235 cm^3
• Polarizability: 12.472337 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-113 °C(lit.)
• Flash Point: 13 °C; 55.4 °F
• Density: 0.887 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4213(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C6H11NO

DETAILS

Sigma Aldrich - 178748

Packaging
25 g in glass bottle