1-(2,5-dimethylfuran-3-yl)ethan-1-one

• ChemBase ID: 90399
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: o1c(cc(c1C)C(=O)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)C)C
• InChI: InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
• InChIKey: KBSVBCHYXYXDAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylfuran-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,5-dimethylfuran-3-yl)ethanone
• Synonyms: 3-Acetyl-2,5-dimethylfuran; 3-Acetyl-2,5-dimethylfuran; 1-(2,5-dimethyl-3-furyl)ethanone; 1-(2,5-Dimethylfuran-3-yl)ethanone; 3-乙酰基-2,5-二甲基呋喃

Database IDs

• CAS Number: 10599-70-9
• EC Number: 234-216-3
• MDL Number: MFCD00010281
• Beilstein Number: 112094
• PubChem SID: 24901685; 24858269; 162077212
• PubChem CID: 61527
• FEMA ID: 3391
• Council of Europe Number: 10921
• Flavis Number: 13.066

CALCULATED PROPERTIES

• Acid pKa: 15.425569
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0702615
• LogD (pH = 7.4): 1.0702615
• Log P: 1.0702615
• Molar Refractivity: 39.2736 cm^3
• Polarizability: 14.47122 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 140°C
• Boiling Point: 198°C; 62 °C/0.25 mmHg(lit.); 62°C/0.25mm
• Flash Point: 174.2 °F; 78°C; 78°C(172°F); 79 °C
• Density: 1.038; 1.038 g/mL at 25 °C(lit.)
• Refractive Index: 1.4865; n20/D 1.485(lit.)
• Hydrophobicity(logP): 1.755
• Organoleptic: nutty; meaty

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 23-24-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H319-H317-H227
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; 95%; 95+%; 98%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C8H10O2

DETAILS

Sigma Aldrich - W339105

Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 250 g in glass bottle

Sigma Aldrich - 302694

包装
5 g in glass bottle