furan-2-ylmethyl pentanoate

• ChemBase ID: 149057
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: CCCCC(=O)OCc1ccco1
• Canonical SMILES: CCCCC(=O)OCc1ccco1
• InChI: InChI=1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3
• InChIKey: HRYAVTBTUKVHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-ylmethyl pentanoate
• IUPAC Traditional name: furan-2-ylmethyl pentanoate
• Synonyms: 2-Furfuryl pentanoate; Furfuryl valerate; Furfuryl pentanoate; Furan-2-ylmethyl pentanoate; 2-戊酸呋喃甲酯; 戊酸糠酯; 戊酸糠酯

Database IDs

• CAS Number: 36701-01-6
• EC Number: 253-160-0
• MDL Number: MFCD00038644
• PubChem SID: 162243226; 24901522
• PubChem CID: 61955
• FEMA ID: 3397
• Council of Europe Number: 10647
• Flavis Number: 13.068

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2969413
• LogD (pH = 7.4): 2.2969413
• Log P: 2.2969413
• Molar Refractivity: 48.2452 cm^3
• Polarizability: 19.018257 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-83 °C/1 mmHg(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 1.028 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.46(lit.)
• Organoleptic: musty; fruity

Safety Information

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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95+%
• Grade: NI
• Empirical Formula (Hill Notation): C10H14O3

DETAILS

Sigma Aldrich - W339709

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum