hexyl furan-2-carboxylate

• ChemBase ID: 149121
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: CCCCCCOC(=O)c1ccco1
• Canonical SMILES: CCCCCCOC(=O)c1ccco1
• InChI: InChI=1S/C11H16O3/c1-2-3-4-5-8-14-11(12)10-7-6-9-13-10/h6-7,9H,2-5,8H2,1H3
• InChIKey: KMLFVAGUWNPADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl furan-2-carboxylate
• IUPAC Traditional name: hexyl furan-2-carboxylate
• Synonyms: Hexyl 2-furoate; 2-糠酸己酯

Database IDs

• CAS Number: 39251-86-0
• EC Number: 254-377-3
• MDL Number: MFCD00016581
• PubChem SID: 162243289; 24901164
• PubChem CID: 61984
• FEMA ID: 2571
• Council of Europe Number: 361
• Flavis Number: 13.005

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2500057
• LogD (pH = 7.4): 3.2500057
• Log P: 3.2500057
• Molar Refractivity: 53.5498 cm^3
• Polarizability: 20.839155 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105 °C/1 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.017 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.472(lit.)
• Organoleptic: musty; green; fatty; wine-like

Safety Information

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

Product Information

• Purity: ≥97%
• Grade: Kosher
• Empirical Formula (Hill Notation): C11H16O3