1-(furan-2-yl)ethan-1-one

• ChemBase ID: 85707
• Molecular Formular: C6H6O2
• Molecular Mass: 110.11064
• Monoisotopic Mass: 110.03677943
• SMILES: o1c(ccc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccco1
• InChI: InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
• InChIKey: IEMMBWWQXVXBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)ethan-1-one
• IUPAC Traditional name: acetylfuran
• Synonyms: 2-Acetylfuran; 2-Furyl methyl ketone; 1-(furan-2-yl)ethanone; 2-Acetyl furan; 1-(Furan-2-yl)ethan-1-one; 2-Acetylfuran; 2-Furyl methyl ketone; 2-Acetylfuran; 2-乙酰基呋喃; 2-呋喃基甲基酮; 2-乙酰基呋喃

Database IDs

• CAS Number: 1192-62-7
• EC Number: 214-757-1
• MDL Number: MFCD00003242
• Beilstein Number: 107909
• PubChem SID: 162072823; 24901503; 24890568; 24871804
• PubChem CID: 14505
• FEMA ID: 3163
• Council of Europe Number: 4113
• Flavis Number: 13.054

CALCULATED PROPERTIES

• Acid pKa: 14.370532
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.59114
• LogD (pH = 7.4): 0.5911399
• Log P: 0.59114
• Molar Refractivity: 28.8517 cm^3
• Polarizability: 10.9544115 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow to orange, darkens over time
• Melting Point: 26-28 °C; 26-28 °C(lit.); 26-30°C; 27-30°C
• Boiling Point: 171-173°C; 171-173°C; 67 °C/10 mmHg(lit.)
• Flash Point: 159.8 °F; 71 °C; 71°C; 71°C(159°F)
• Density: 1.098; 1.098 g/mL at 25 °C(lit.)
• Refractive Index: 1.507; 1.5070; n20/D 1.5070(lit.)
• Organoleptic: almond; beef; caramel; musty; coffee; potato; tobacco

Safety Information

• Storage Warning: Toxic/Corrosive/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold
• RTECS: OB3870000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 20/21-25-41; 21-23/25-36
• Safety Statements: 26-36/37/39-45; 26-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311-H318-H332; H300-H311-H330-H319
• GHS Precautionary statements: P264-P280-P301 + P310-P305 + P351 + P338-P312; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥99.0% (GC); 98%; 99%
• Grade: FG; Halal; Kosher; NI; purum
• Empirical Formula (Hill Notation): C6H6O2

DETAILS

Sigma Aldrich - W316318

Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Burley tobacco, chestnuts, cocoa, coffee, cooked beef and pork, raisins, roasted almonds and peanuts. tamarind, tea, yogurt and wheat bread.
Packaging
1 kg in glass bottle
5kg packaged in closed-head poly drums; sample, 1kg packaged in glass bottles
5, 10 kg in comp drum

Sigma Aldrich - A16254

Packaging
25, 100 g in glass bottle