3-methyloxolan-2-one

• ChemBase ID: 104328
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: CC1CCOC1=O
• Canonical SMILES: O=C1OCCC1C
• InChI: InChI=1S/C5H8O2/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3
• InChIKey: QGLBZNZGBLRJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyloxolan-2-one
• IUPAC Traditional name: 3-methylbutyrolactone
• Synonyms: 3-methyloxolan-2-one; α-METHYL-γ-BUTYROLACTONE; 4,5-Dihydro-3-methyl-2(3H)-furanone; α-Methyl-γ-butyrolactone; 4,5-二氢-3-甲基-2(3H)-呋喃酮; α-甲基-γ-丁内酯

Database IDs

• CAS Number: 1679-47-6
• EC Number: 216-846-0
• MDL Number: MFCD00005396
• Beilstein Number: 80418
• PubChem SID: 24847344; 162091447; 24884532
• PubChem CID: 98323

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6925376
• LogD (pH = 7.4): 0.6925376
• Log P: 0.6925376
• Molar Refractivity: 24.8826 cm^3
• Polarizability: 10.005251 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-81 °C/10 mmHg(lit.)
• Flash Point: 163.4 °F; 73 °C
• Density: 1.06 g/ml
• Refractive Index: n20/D 1.432(lit.); n20/D 1.433
• Hydrophobicity(logP): -0.284

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C5H8O2

DETAILS

MP Biomedicals - 02155489

1 ml = approx. 1.06 g

Sigma Aldrich - 117757

Packaging
5, 25, 100 g in glass bottle