2,5-dimethoxyoxolane-3-carbaldehyde

• ChemBase ID: 145312
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: COC1CC(C(O1)OC)C=O
• Canonical SMILES: COC1OC(C(C1)C=O)OC
• InChI: InChI=1S/C7H12O4/c1-9-6-3-5(4-8)7(10-2)11-6/h4-7H,3H2,1-2H3
• InChIKey: QMIGEDXMDGEZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxyoxolane-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethoxyoxolane-3-carbaldehyde
• Synonyms: 2,5-Dimethoxy-3-tetrahydrofurancarboxaldehyde, mixture of isomers; 2,5-二甲氧基-3-四氢呋喃甲醛，异构体混合物

Database IDs

• CAS Number: 50634-05-4
• EC Number: 256-668-0
• MDL Number: MFCD00010283
• PubChem SID: 162239518; 24856638
• PubChem CID: 567310

CALCULATED PROPERTIES

• Acid pKa: 9.231503
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.079406336
• LogD (pH = 7.4): 0.073182434
• Log P: 0.07948628
• Molar Refractivity: 37.3866 cm^3
• Polarizability: 15.146889 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89 °C/12 mmHg(lit.)
• Flash Point: 177.8 °F; 81 °C
• Density: 1.129 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4401(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-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: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C7H12O4

DETAILS

Sigma Aldrich - 275255

Packaging
1 g in glass bottle