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

• ChemBase ID: 140116
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: CCC1=NCCO1
• Canonical SMILES: CCC1=NCCO1
• InChI: InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3
• InChIKey: NYEZZYQZRQDLEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 2-ethyl-4,5-dihydro-1,3-oxazole
• Synonyms: 2-Ethyl-2-oxazoline; Poly(2-ethyl-2-oxazoline), M.W. 200,000; Poly(2-ethyl-2-oxazoline), M.W. 500,000; Poly(2-ethyl-2-oxazoline), M.W. 50,000; 2-ethyl-4,5-dihydrooxazole; 2-乙基-2-唑啉; 聚(2-乙基-2-恶唑啉), M.W. 200,000; 聚(2-乙基-2-恶唑啉), M.W. 50,000; 聚(2-乙基-2-恶唑啉), M.W. 500,000

Database IDs

• CAS Number: 25805-17-8; 10431-98-8
• EC Number: 233-912-4
• MDL Number: MFCD00134377; MFCD00005302
• Beilstein Number: 105464
• PubChem SID: 162234360; 24848326
• PubChem CID: 66412

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.62701696
• LogD (pH = 7.4): 0.6544687
• Log P: 0.65483016
• Molar Refractivity: 27.2934 cm^3
• Polarizability: 10.63469 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-white solid
• Melting Point: -62 °C(lit.); -62°C
• Boiling Point: 128.4 °C(lit.); 128-129°C
• Flash Point: 29 °C; 29°C(84°F); 84.2 °F
• Density: 0.981; 0.982 g/mL at 25 °C(lit.)
• Refractive Index: 1.4370; n20/D 1.437(lit.)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: 1993; UN2734
• German water hazard class: 1
• Hazard Class: 3; 8
• Packing Group: 3; II
• Risk Statements: 10-20/21/22; 10-34-43
• Safety Statements: 16-26-28-36/37/39; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302 + H312 + H332; H314-H318-H226-H317
• GHS Precautionary statements: P210-P280-P303+P361+P353-P305+P351+P338-P310; P280
• 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 3

Product Information

• Purity: ≥99%; 98%; 99%
• Empirical Formula (Hill Notation): C5H9NO

DETAILS

Sigma Aldrich - 137456

Packaging
100, 500 mL in glass bottle