oxolane-3-carbaldehyde

• ChemBase ID: 146630
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: C1COCC1C=O
• Canonical SMILES: O=CC1COCC1
• InChI: InChI=1S/C5H8O2/c6-3-5-1-2-7-4-5/h3,5H,1-2,4H2
• InChIKey: GSUBXIVOZXWGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolane-3-carbaldehyde
• IUPAC Traditional name: oxolane-3-carbaldehyde
• Synonyms: Tetrahydrofuran-3-carboxaldehyde solution; 四氢呋喃-3-羧醛 溶液

Database IDs

• CAS Number: 79710-86-4
• MDL Number: MFCD02101976
• PubChem SID: 24873087; 162240824
• PubChem CID: 157568

CALCULATED PROPERTIES

• Acid pKa: 12.784427
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2496174
• LogD (pH = 7.4): -0.24961916
• Log P: -0.24961738
• Molar Refractivity: 25.714 cm^3
• Polarizability: 10.005251 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99 °C
• Flash Point: >188.6 °F; >87 °C
• Density: 1.106 g/mL at 25 °C
• Refractive Index: n20/D 1.416

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 5-19-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Concentration: 50 wt. % in H2O
• Empirical Formula (Hill Notation): C5H8O2

DETAILS

Sigma Aldrich - 496847

Packaging
25, 100, 500 mL in glass bottle