ethyl 3-(furan-2-yl)propanoate

• ChemBase ID: 107357
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: CCOC(=O)CCc1ccco1
• Canonical SMILES: CCOC(=O)CCc1ccco1
• InChI: InChI=1S/C9H12O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-4,7H,2,5-6H2,1H3
• InChIKey: OWIWZQQFSTZZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(furan-2-yl)propanoate
• IUPAC Traditional name: ethyl 3-(furan-2-yl)propanoate
• Synonyms: ETHYL 3(2-FURYL)PROPANOATE; Ethyl 3-(2-furyl)propanoate; Ethyl 3-(furan-2-yl)propionate; 3-(2-Furyl)propionic acid ethyl ester; Ethyl 3-(2-furyl)propionate; 3-(2-呋喃基)丙酸乙酯; 3-(呋喃-2-基)丙酸乙酯; 2-呋喃丙酸乙酯

Database IDs

• CAS Number: 10031-90-0
• EC Number: 233-097-5
• MDL Number: MFCD00036496
• PubChem SID: 162093444; 24901078
• PubChem CID: 61450
• FEMA ID: 2435
• Council of Europe Number: 2091
• Flavis Number: 13.022

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4626039
• LogD (pH = 7.4): 1.4626039
• Log P: 1.4626039
• Molar Refractivity: 44.0292 cm^3
• Polarizability: 17.188076 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 212 °C(lit.)
• Flash Point: 195.8 °F; 91 °C
• Density: 1.054 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)
• Organoleptic: green; pineapple

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%
• Grade: Kosher
• Empirical Formula (Hill Notation): C9H12O3

DETAILS

MP Biomedicals - 05203424

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W243507

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