methyl oxane-4-carboxylate

• ChemBase ID: 74804
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: O=C(C1CCOCC1)OC
• Canonical SMILES: COC(=O)C1CCOCC1
• InChI: InChI=1S/C7H12O3/c1-9-7(8)6-2-4-10-5-3-6/h6H,2-5H2,1H3
• InChIKey: CNCMVGXVKBJYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl oxane-4-carboxylate
• IUPAC Traditional name: methyl oxane-4-carboxylate
• Synonyms: 4-(Methoxycarbonyl)tetrahydro-2H-pyran; THPE; Methyl tetrahydro-2H-pyran-4-carboxylate; Methyl tetrahydro-2H-pyran-4-carboxylate; METHYL TETRAHYDROPYRAN-4-CARBOXYLATE; 四氢-2H-吡喃-4-羧酸甲酯

Database IDs

• CAS Number: 110238-91-0
• MDL Number: MFCD01075170
• Beilstein Number: 114974
• PubChem SID: 162039722; 24865039
• PubChem CID: 2773520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34355414
• LogD (pH = 7.4): 0.34355414
• Log P: 0.34355414
• Molar Refractivity: 36.1635 cm^3
• Polarizability: 14.39813 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -33°C
• Boiling Point: 196.8°C
• Flash Point: 186.8 °F; 86 °C; 86°C
• Density: 1.08; 1.080 g/mL at 20 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%
• Grade: produced by BASF
• Empirical Formula (Hill Notation): C7H12O3

DETAILS

Sigma Aldrich - 40199

Packaging
50, 250 mL in glass bottle