furan-2-ylmethyl octanoate

• ChemBase ID: 138093
• Molecular Formular: C13H20O3
• Molecular Mass: 224.2961
• Monoisotopic Mass: 224.1412445
• SMILES: CCCCCCCC(=O)OCc1ccco1
• Canonical SMILES: CCCCCCCC(=O)OCc1ccco1
• InChI: InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3
• InChIKey: JNIWCVWKECYDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-ylmethyl octanoate
• IUPAC Traditional name: furan-2-ylmethyl octanoate
• Synonyms: Furfuryl caprylate; Furfuryl octanoate; 辛酸糠酯; 辛酸糠酯

Database IDs

• CAS Number: 39252-03-4
• EC Number: 254-381-5
• MDL Number: MFCD00209510
• PubChem SID: 24901521; 162232351
• PubChem CID: 61985
• FEMA ID: 3396
• Council of Europe Number: 10645
• Flavis Number: 13.067

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6306472
• LogD (pH = 7.4): 3.6306472
• Log P: 3.6306472
• Molar Refractivity: 62.0482 cm^3
• Polarizability: 24.528578 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139 °C/10 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.978 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.46(lit.)
• Organoleptic: peach

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C13H20O3