furan-2-ylmethyl 3-methylbutanoate

• ChemBase ID: 147571
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: CC(C)CC(=O)OCc1ccco1
• Canonical SMILES: CC(CC(=O)OCc1ccco1)C
• InChI: InChI=1S/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3
• InChIKey: FKGUIBCHHSHJNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-ylmethyl 3-methylbutanoate
• IUPAC Traditional name: furan-2-ylmethyl 3-methylbutanoate
• Synonyms: Furfuryl 3-methylbutanoate; 异戊酸糠酯

Database IDs

• CAS Number: 13678-60-9
• EC Number: 237-171-8
• MDL Number: MFCD00129699
• PubChem SID: 24901607; 162241759
• PubChem CID: 61658
• FEMA ID: 3283
• Council of Europe Number: 10642
• Flavis Number: 13.057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1393917
• LogD (pH = 7.4): 2.1393917
• Log P: 2.1393917
• Molar Refractivity: 48.1928 cm^3
• Polarizability: 19.018257 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-98 °C/11 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.018 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.456(lit.)
• Organoleptic: berry

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C10H14O3

DETAILS

Sigma Aldrich - W328308

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum