furan-2-ylmethyl butanoate

• ChemBase ID: 149022
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: CCCC(=O)OCc1ccco1
• Canonical SMILES: CCCC(=O)OCc1ccco1
• InChI: InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3
• InChIKey: IXISGRHWGVGCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-ylmethyl butanoate
• IUPAC Traditional name: furan-2-ylmethyl butanoate
• Synonyms: Furfuryl butyrate; 丁酸糠酯

Database IDs

• CAS Number: 623-21-2
• EC Number: 210-779-0
• MDL Number: MFCD00082962
• PubChem SID: 162243191; 24902005
• PubChem CID: 61167
• Council of Europe Number: 638
• Flavis Number: 13.13

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8523726
• LogD (pH = 7.4): 1.8523726
• Log P: 1.8523726
• Molar Refractivity: 43.6442 cm^3
• Polarizability: 17.185135 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-130 °C/52 mmHg(lit.)
• Flash Point: 195.8 °F; 91 °C
• Density: 1.053 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)
• Organoleptic: grape

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: ≥99%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C9H12O3

DETAILS

Sigma Aldrich - W501700

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