pentyl furan-2-carboxylate

• ChemBase ID: 109434
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: CCCCCOC(=O)c1ccco1
• Canonical SMILES: CCCCCOC(=O)c1ccco1
• InChI: InChI=1S/C10H14O3/c1-2-3-4-7-13-10(11)9-6-5-8-12-9/h5-6,8H,2-4,7H2,1H3
• InChIKey: BGJZMKPSRLHMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl furan-2-carboxylate
• IUPAC Traditional name: pentyl furan-2-carboxylate
• Synonyms: AMYL FUROATE; Amyl 2-furoate; 糠酸戊酯

Database IDs

• CAS Number: 1334-82-3
• EC Number: 215-616-7
• MDL Number: MFCD00046109
• PubChem SID: 162096248; 24900838
• PubChem CID: 74008
• FEMA ID: 2072
• Council of Europe Number: 2109
• Flavis Number: 13.025

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.805437
• LogD (pH = 7.4): 2.805437
• Log P: 2.805437
• Molar Refractivity: 48.9488 cm^3
• Polarizability: 19.004028 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95°C; 95-97 °C/1 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.033 g/ml; 1.033 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.474(lit.)
• Organoleptic: oily; fatty

Safety Information

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

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C10H14O3

DETAILS

MP Biomedicals - 05211053

MP Biomedicals Rare Chemical collection