5-methyl-2,3-dihydrofuran-2-one

• ChemBase ID: 110167
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: CC1=CCC(=O)O1
• Canonical SMILES: O=C1CC=C(O1)C
• InChI: InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3
• InChIKey: QOTQFLOTGBBMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,3-dihydrofuran-2-one
• IUPAC Traditional name: 5-methyl-2(3H)-furanone
• Synonyms: 4-Hydroxy-3-pentenoic acid γ-lactone; 5-Methyl-2(3H)-furanone; α-Angelica lactone; alpha-Angelica lactone; 4-Hydroxy-3-pentenoic acid gamma-lactone; alpha-Angelicalactone; α-ANGELICALACTONE; 4-羟基-3-戊烯酸-γ-内酯; 5-甲基-2(3H)-呋喃酮; α-当归内酯

Database IDs

• CAS Number: 591-12-8
• EC Number: 209-701-8
• MDL Number: MFCD00005375
• Beilstein Number: 108394
• Merck Index: 14647
• PubChem SID: 24901616; 24891351; 162095788
• PubChem CID: 11559
• FEMA ID: 3293
• Council of Europe Number: 731
• Flavis Number: 10.012

CALCULATED PROPERTIES

• Acid pKa: 16.072365
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.23386973
• LogD (pH = 7.4): 0.23386973
• Log P: 0.23386973
• Molar Refractivity: 26.2203 cm^3
• Polarizability: 9.756357 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13-17 °C(lit.); 17-18°C; 18°C
• Boiling Point: 53-54°C/10mm; 55-56 °C/12 mmHg(lit.)
• Flash Point: 154.4 °F; 68 °C; 68°C(154°F)
• Density: 1.092 g/ml; 1.092 g/mL at 25 °C(lit.); 1.093
• Refractive Index: 1.4480; n20/D 1.448(lit.)
• Organoleptic: oily; nutty

Safety Information

• RTECS: LU5075000
• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H227-H303
• GHS Precautionary statements: P210-P280-P312-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95.0% (GC); 98%
• Grade: FG; Halal; Kosher; NI; purum
• Empirical Formula (Hill Notation): C5H6O2

DETAILS

MP Biomedicals - 05213988

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W329304

Biochem/physiol Actions
Plant-derived cancer chemopreventive agent. Increases the synthesis of glutathione and the activity of glutathione-S-transferase and UDP-glucunonosyltransferase detoxification enzymes in esophagus, stomach, intestine, and liver.
Packaging
Packaged in glass bottles

Sigma Aldrich - A86406

Biochem/physiol Actions
Plant-derived cancer chemopreventive agent. Increases the synthesis of glutathione and the activity of glutathione-S-transferase and UDP-glucunonosyltransferase detoxification enzymes in esophagus, stomach, intestine, and liver.
Packaging
10 g in glass bottle
100 g in poly bottle

Sigma Aldrich - 10380

Biochem/physiol Actions
Plant-derived cancer chemopreventive agent. Increases the synthesis of glutathione and the activity of glutathione-S-transferase and UDP-glucunonosyltransferase detoxification enzymes in esophagus, stomach, intestine, and liver.