3-acetyloxolan-2-one

• ChemBase ID: 107902
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: CC(=O)C1CCOC1=O
• Canonical SMILES: CC(=O)C1CCOC1=O
• InChI: InChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3
• InChIKey: OMQHDIHZSDEIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyloxolan-2-one
• IUPAC Traditional name: 3-acetyloxolan-2-one
• Synonyms: α-Acetylbutyrolactone; omega-ACETYL-γ-BUTYROLACTONE; 3-Acetyldihydro-2(3H)-furanone; 3-Acetyldihydrofuran-2-one; α-Acetyl-γ-butyrolactone; α-Acetyl-γ-hydroxybutyric Acid γ-Lactone; 2-Oxo-3-acetyltetrahydrofuran; NSC 2019; α-(2-Hydroxyethyl)acetoacetic acid γ-lactone; 2-Acetylbutyrolactone; 2-Acetylbutyrolactone; 3-Acetyl-4,5-dihydro-2(3H)-furanone; alpha-Acetyl-gamma-butyrolactone; α-乙酰基-γ-丁内酯; α-乙酰-γ-丁酸内酯

Database IDs

• CAS Number: 517-23-7
• EC Number: 208-235-2
• MDL Number: MFCD00005394
• Beilstein Number: 112676
• Merck Index: 1483
• PubChem SID: 24890534; 24845124; 162088338
• PubChem CID: 10601

CALCULATED PROPERTIES

• Acid pKa: 8.538291
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44679475
• LogD (pH = 7.4): 0.4169502
• Log P: 0.2138557
• Molar Refractivity: 30.1509 cm^3
• Polarizability: 11.971691 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Oil
• Boiling Point: 107-108 °C/5 mmHg(lit.); 107-108°C/5mm
• Flash Point: 113 °C; 135°C(275°F); 235.4 °F
• Density: 1.19 g/mL at 25 °C(lit.); 1.190
• Refractive Index: 1.4590; n20/D 1.459(lit.); n20/D 1.460

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• RTECS: LU3456000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); ≥99%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C6H8O3

DETAILS

MP Biomedicals - 05205414

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A13409

Packaging
5, 100, 500 g in glass bottle

Toronto Research Chemicals - A171250

An intermediate in the synthesis of 2,4-disubstituted pyridines. A fluorogenic reagent for the spectrofluorimetric determination of primary amines.

REFERENCES

• Toche, R.B. et al.: H. Heterocyclic Chem., 45, 1711 (2008)
• Sabry, S.M., J. Pharm. Biomed. Anal., 40, 1057 (2008)