furan-2-ylmethyl heptanoate

• ChemBase ID: 137742
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: CCCCCCC(=O)OCc1ccco1
• Canonical SMILES: CCCCCCC(=O)OCc1ccco1
• InChI: InChI=1S/C12H18O3/c1-2-3-4-5-8-12(13)15-10-11-7-6-9-14-11/h6-7,9H,2-5,8,10H2,1H3
• InChIKey: VZRGLBPRLIGTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-ylmethyl heptanoate
• IUPAC Traditional name: furan-2-ylmethyl heptanoate
• Synonyms: Furfuryl heptanoate; 庚酸糠酯

Database IDs

• CAS Number: 39481-28-2
• MDL Number: MFCD00209508
• PubChem SID: 162232003; 24902012
• PubChem CID: 557223
• Flavis Number: 13.131

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1860785
• LogD (pH = 7.4): 3.1860785
• Log P: 3.1860785
• Molar Refractivity: 57.4472 cm^3
• Polarizability: 22.690363 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.001 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)
• Organoleptic: 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%
• Empirical Formula (Hill Notation): C12H18O3