1-(5-methylfuran-2-yl)ethan-1-one

• ChemBase ID: 27425
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: c1(oc(cc1)C)C(=O)C
• Canonical SMILES: Cc1ccc(o1)C(=O)C
• InChI: InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
• InChIKey: KEFJLCGVTHRGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylfuran-2-yl)ethan-1-one
• IUPAC Traditional name: 2-acetyl-5-methylfuran; 5-methyl-2-furylmethylketone
• Synonyms: 1-(5-Methyl-2-furyl)ethanone; 2-Acetyl-5-methylfuran; 2-Acetyl-5-methylfuran; 1-(5-methylfuran-2-yl)ethanone; 5-甲基-2-乙酰基呋喃; 2-乙酰基-5-甲基呋喃

Database IDs

• CAS Number: 1193-79-9
• EC Number: 214-779-1
• MDL Number: MFCD00003243
• Beilstein Number: 110853
• PubChem SID: 24901807; 24858047; 160990732
• PubChem CID: 14514
• FEMA ID: 3609
• Council of Europe Number: 11038
• Flavis Number: 13.083

CALCULATED PROPERTIES

• Acid pKa: 14.615871
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.79070127
• LogD (pH = 7.4): 0.79070127
• Log P: 0.7907013
• Molar Refractivity: 34.0014 cm^3
• Polarizability: 12.712926 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-101 °C/25 mmHg(lit.); 100-101°C/25mm; 100-101°C/25mm
• Flash Point: 176 °F; 80 °C; 80°C(176°F)
• Density: 1.066; 1.066 g/mL at 25 °C(lit.); 1.068
• Refractive Index: 1.5130; n20/D 1.512(lit.)
• Vapor Density: >1 (vs air)
• Organoleptic: nutty

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: LT8528000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H227; H302
• GHS Precautionary statements: P210-P280-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%; 98+%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C7H8O2

DETAILS

Sigma Aldrich - W360902

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - 299553

Packaging
5, 25 g in glass bottle