furan-2-ylmethyl hexanoate

• ChemBase ID: 137652
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: CCCCCC(=O)OCc1ccco1
• Canonical SMILES: CCCCCC(=O)OCc1ccco1
• InChI: InChI=1S/C11H16O3/c1-2-3-4-7-11(12)14-9-10-6-5-8-13-10/h5-6,8H,2-4,7,9H2,1H3
• InChIKey: IBIDUABZZSJJNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-ylmethyl hexanoate
• IUPAC Traditional name: furan-2-ylmethyl hexanoate
• Synonyms: Furfuryl caproate; Furfuryl hexanoate

Database IDs

• CAS Number: 39252-02-3
• MDL Number: MFCD00209509
• PubChem SID: 162231914
• PubChem CID: 557222
• Flavis Number: 13.132

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.74151
• LogD (pH = 7.4): 2.74151
• Log P: 2.74151
• Molar Refractivity: 52.8462 cm^3
• Polarizability: 20.853481 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149-150 °C/50 mmHg(lit.)
• Flash Point: 107 °C; 224.6 °F
• Density: 1.014 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)
• Organoleptic: musty; waxy; fatty; green

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%
• Grade: NI
• Empirical Formula (Hill Notation): C11H16O3

DETAILS

Sigma Aldrich - W503207

Features and Benefits
Green, fatty, musty, waxy