3-methylbutyl 3-(furan-2-yl)propanoate

• ChemBase ID: 138548
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: CC(C)CCOC(=O)CCc1ccco1
• Canonical SMILES: CC(CCOC(=O)CCc1ccco1)C
• InChI: InChI=1S/C12H18O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-4,8,10H,5-7,9H2,1-2H3
• InChIKey: ZVMWAVZRUZDYMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 3-(furan-2-yl)propanoate
• IUPAC Traditional name: 3-methylbutyl 3-(furan-2-yl)propanoate
• Synonyms: Isoamyl 3-(2-furan)propionate; 3-(2-呋喃基)丙酸异戊酯

Database IDs

• CAS Number: 7779-67-1
• EC Number: 231-932-8
• MDL Number: MFCD00238526
• PubChem SID: 24900837; 162232802
• PubChem CID: 538506
• FEMA ID: 2071
• Council of Europe Number: 2092
• Flavis Number: 13.023

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7167141
• LogD (pH = 7.4): 2.7167141
• Log P: 2.7167141
• Molar Refractivity: 57.7028 cm^3
• Polarizability: 22.693367 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 258 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.99 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)
• Organoleptic: caramel; green; floral

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥97%
• Empirical Formula (Hill Notation): C12H18O3