furan-3-ylmethyl acetate

• ChemBase ID: 138580
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: CC(=O)OCc1ccoc1
• Canonical SMILES: CC(=O)OCc1cocc1
• InChI: InChI=1S/C7H8O3/c1-6(8)10-5-7-2-3-9-4-7/h2-4H,5H2,1H3
• InChIKey: QJHHMZOFNNPSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-3-ylmethyl acetate
• IUPAC Traditional name: furan-3-ylmethyl acetate
• Synonyms: 3-Furylmethyl acetate; 3-呋喃甲基乙酸酯

Database IDs

• CAS Number: 30614-67-6
• MDL Number: MFCD00075075
• PubChem SID: 162232833
• PubChem CID: 566611

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.78726697
• LogD (pH = 7.4): 0.78726697
• Log P: 0.78726697
• Molar Refractivity: 34.5388 cm^3
• Polarizability: 13.526933 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 161.6 °F; 72 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H8O3