oxolan-2-ylmethyl acetate

• ChemBase ID: 145784
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: CC(=O)OCC1CCCO1
• Canonical SMILES: CC(=O)OCC1CCCO1
• InChI: InChI=1S/C7H12O3/c1-6(8)10-5-7-3-2-4-9-7/h7H,2-5H2,1H3
• InChIKey: AAQDYYFAFXGBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolan-2-ylmethyl acetate
• IUPAC Traditional name: oxolan-2-ylmethyl acetate
• Synonyms: Tetrahydro-2-furylmethyl acetate; Tetrahydrofurfuryl acetate; Acetic acid tetrahydrofurfuryl ester; (Tetrahydrofuran-2-yl)methyl acetate; 乙酸四氢-2-呋喃甲酯; 四氢糠醇乙酸酯; 乙酸四氢糠酯

Database IDs

• CAS Number: 637-64-9
• EC Number: 211-296-8
• MDL Number: MFCD00022478
• Beilstein Number: 383629
• PubChem SID: 24849590; 24901452; 162239986
• PubChem CID: 12506
• FEMA ID: 3055
• Council of Europe Number: 2069
• Flavis Number: 13.166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34113738
• LogD (pH = 7.4): 0.34113738
• Log P: 0.34113738
• Molar Refractivity: 35.6675 cm^3
• Polarizability: 14.39813 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 193-195°C; 194-195 °C/753 mmHg(lit.)
• Flash Point: 183.2 °F; 81°C(177°F); 84 °C
• Density: 1.058; 1.061 g/mL at 25 °C(lit.)
• Refractive Index: 1.4370; n20/D 1.437(lit.)
• Organoleptic: honey; maple

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95+%; 97%; 98%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C7H12O3

DETAILS

Sigma Aldrich - W305502

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

Sigma Aldrich - 156116

Packaging
50 mL in glass bottle