oxolan-2-ylmethyl butanoate

• ChemBase ID: 145776
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: CCCC(=O)OCC1CCCO1
• Canonical SMILES: CCCC(=O)OCC1CCCO1
• InChI: InChI=1S/C9H16O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h8H,2-7H2,1H3
• InChIKey: DPZVDLFOAZNCBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolan-2-ylmethyl butanoate
• IUPAC Traditional name: oxolan-2-ylmethyl butanoate
• Synonyms: Tetrahydrofurfuryl butyrate; (Tetrahydrofuran-2-yl)methyl butyrate; 丁酸四氢糠酯

Database IDs

• CAS Number: 2217-33-6
• EC Number: 218-710-6
• MDL Number: MFCD00059734
• PubChem SID: 24901454; 162239978
• PubChem CID: 551316
• FEMA ID: 3057
• Council of Europe Number: 2081
• Flavis Number: 13.048

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4862419
• LogD (pH = 7.4): 1.4862419
• Log P: 1.4862419
• Molar Refractivity: 44.8954 cm^3
• Polarizability: 18.057873 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 225-227 °C/759 mmHg(lit.)
• Flash Point: 210.2 °F; 99 °C
• Density: 1.012 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.44(lit.)
• Organoleptic: cheese; pineapple

Safety Information

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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95+%
• Grade: Kosher
• Empirical Formula (Hill Notation): C9H16O3

DETAILS

Sigma Aldrich - W305707

Packaging
1 sample in glass bottle
100 g in glass bottle