furan-2-ylmethyl propanoate

• ChemBase ID: 150948
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: CCC(=O)OCc1ccco1
• Canonical SMILES: CCC(=O)OCc1ccco1
• InChI: InChI=1S/C8H10O3/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3
• InChIKey: LGBXNZSSTFWRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-ylmethyl propanoate
• IUPAC Traditional name: 2-furanmethanol, propanoate
• Synonyms: Furfuryl propanoate; NSC 35556; Furfuryl propionate; 丙酸糠酯

Database IDs

• CAS Number: 623-19-8
• EC Number: 210-776-4
• MDL Number: MFCD00040262
• PubChem SID: 24901655; 162245107
• PubChem CID: 61166
• FEMA ID: 3346
• Council of Europe Number: 10646
• Flavis Number: 13.062

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4078039
• LogD (pH = 7.4): 1.4078039
• Log P: 1.4078039
• Molar Refractivity: 39.0432 cm^3
• Polarizability: 15.354727 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 195-196 °C(lit.)
• Flash Point: 179.6 °F; 82 °C
• Density: 1.109 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462(lit.)
• Organoleptic: floral; spicy

Safety Information

• German water hazard class: 3
• 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%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C8H10O3

DETAILS

Sigma Aldrich - W334618

Packaging
1 kg in aluminum bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in comp drum