2-methyloxolan-3-one

• ChemBase ID: 69801
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: O1C(C(=O)CC1)C
• Canonical SMILES: O=C1CCOC1C
• InChI: InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
• InChIKey: FCWYQRVIQDNGBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloxolan-3-one
• IUPAC Traditional name: coffee furanone; 2-methyloxolan-3-one
• Synonyms: 2-methyloxolan-3-one; 2-Methyltetrahydrofuran-3-one; 2-Methyl-3-oxotetrahydrofuran; 2-Methyltetrahydro-3-furanone; Dihydro-2-methyl-3-furanone; 2-Methyloxolan-3-one; Coffee furanone; 4,5-Dihydro-2-methyl-3(2H)-furanone; 2-Methyltetrahydro-3-furanone; 4,5-Dihydro-2-methyl-3(2H)-furanone; Dihydro-2-methyl-3(2H)-furanone; 2-Methyltetrahydrofuran-3-one; 2-Methyl tetrahydro-3-furanone; 2-Methyltetrahydrofuran-3-one; 2-甲基四氢-3-呋喃酮; 4,5-二氢-2-甲基-3(2H)-呋喃酮; 2-甲基四氢-3-呋喃酮; 4,5-二氢-2-甲基-3(2H)-呋喃酮; 2-甲基四氢呋喃-3-酮

Database IDs

• CAS Number: 3188-00-9
• EC Number: 221-685-4
• MDL Number: MFCD00010423
• Beilstein Number: 1341334
• PubChem SID: 24901672; 162035526; 24856765
• PubChem CID: 18522
• Chemspider ID: 17494
• FEMA ID: 3373
• Wikipedia Title: Coffee_furanone
• Council of Europe Number: 2338
• Flavis Number: 13.042

CALCULATED PROPERTIES

• Acid pKa: 17.138794
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.43926427
• LogD (pH = 7.4): 0.43926427
• Log P: 0.43926427
• Molar Refractivity: 25.2824 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: 138-139°C; 139 °C(lit.); 139°C
• Flash Point: 102.2 °F; 39 °C; 39°C(102°F)
• Density: 1.034; 1.034 g/mL at 25 °C(lit.); 1.040 g/cm^3 (20 °C)
• Refractive Index: 1.4290; n20/D 1.429; n20/D 1.429(lit.)
• Hydrophobicity(logP): 0.243
• Organoleptic: butter

Safety Information

• Storage Warning: IRRITANT; Toxic
• RTECS: LU3579000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22
• Safety Statements: 36
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥97.0% (GC); 95%; 95+%; 97%; 98%; 98+%
• Grade: FG; Halal; Kosher; NI; purum
• Empirical Formula (Hill Notation): C5H8O2

DETAILS

Sigma Aldrich - W337307

Packaging
1 kg in poly bottle
1 sample in glass bottle
100, 250 g in glass bottle
5 kg in steel drum

Sigma Aldrich - 277487

Packaging
5 g in glass bottle