4-methyloxetan-2-one

• ChemBase ID: 145740
• Molecular Formular: C4H6O2
• Molecular Mass: 86.08924
• Monoisotopic Mass: 86.03677943
• SMILES: CC1CC(=O)O1
• Canonical SMILES: CC1CC(=O)O1
• InChI: InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3
• InChIKey: GSCLMSFRWBPUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyloxetan-2-one
• IUPAC Traditional name: 4-methyl-2-oxetanone
• Synonyms: 4-Methyl-2-oxetanone; β-Butyrolactone; beta-Butyrolactone; β-Methyl-β-propiolactone; 3-Hydroxybutyric acid β-lactone; β-甲基-β-丙内酯; 3-羟基丁酸 β-内酯; 4-甲基-β-丙酰内酯; β-丁内酯

Database IDs

• CAS Number: 3068-88-0
• EC Number: 221-330-3
• MDL Number: MFCD00005170
• PubChem SID: 24853107; 162239942
• PubChem CID: 18303

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.27746513
• LogD (pH = 7.4): 0.27746513
• Log P: 0.27746513
• Molar Refractivity: 19.9719 cm^3
• Polarizability: 8.181739 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -43.5 °C(lit.)
• Boiling Point: 71-73 °C/29 mmHg(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 1.056 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.411(lit.)

Safety Information

• RTECS: RQ8050000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/38-40
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H351
• GHS Precautionary statements: P281-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 1993 3/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C4H6O2

DETAILS

Sigma Aldrich - 219126

Application
Versatile building block for organic synthesis.
Packaging
10, 50 g in glass bottle