furan-2-ylmethyl acetate

• ChemBase ID: 90529
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: o1cccc1COC(=O)C
• Canonical SMILES: CC(=O)OCc1ccco1
• InChI: InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
• InChIKey: CKOYRRWBOKMNRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-ylmethyl acetate
• IUPAC Traditional name: 2-furanmethanol, acetate
• Synonyms: Furfuryl acetate; Furfuryl acetate; Acetic acid furfuryl ester; 2-Acetoxymethylfuran; Furan-2-ylmethyl acetate; 乙酸糠酯

Database IDs

• CAS Number: 623-17-6
• EC Number: 210-775-9
• MDL Number: MFCD00003251
• Beilstein Number: 116128
• PubChem SID: 162077326; 24850158; 24900971; 24900970
• PubChem CID: 12170
• FEMA ID: 2490
• Council of Europe Number: 2065c; 2065
• Flavis Number: 13.128

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7072681
• LogD (pH = 7.4): 0.7072681
• Log P: 0.7072681
• Molar Refractivity: 34.4163 cm^3
• Polarizability: 13.527917 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless
• Boiling Point: 175-177 °C(lit.); 175-177°C; 175-177°C
• Flash Point: 150.8 °F; 65°C; 65°C(149°F); 66 °C
• Density: 1.118; 1.118 g/mL at 25 °C(lit.)
• Refractive Index: 1.4630; n20/D 1.462(lit.)
• Organoleptic: banana; banana; fruity

Safety Information

• Storage Warning: Irritant
• RTECS: LU9120000
• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%; 99%
• Grade: FG; Halal; Kosher; natural; NI
• Empirical Formula (Hill Notation): C7H8O3

DETAILS

Sigma Aldrich - W249009

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum

Sigma Aldrich - 166200

Packaging
25, 100 g in glass bottle

Sigma Aldrich - W249017

Packaging
1 sample in glass bottle