methyl 2-methyloxirane-2-carboxylate

• ChemBase ID: 149814
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: CC1(CO1)C(=O)OC
• Canonical SMILES: COC(=O)C1(C)CO1
• InChI: InChI=1S/C5H8O3/c1-5(3-8-5)4(6)7-2/h3H2,1-2H3
• InChIKey: OSYXXQUUGMLSGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyloxirane-2-carboxylate
• IUPAC Traditional name: methyl 2-methyloxirane-2-carboxylate
• Synonyms: Methyl 2-methylglycidate; 2-甲基缩水甘油酸甲酯

Database IDs

• CAS Number: 58653-97-7
• MDL Number: MFCD00198125
• PubChem SID: 24866542; 162243976
• PubChem CID: 3525005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.22162403
• LogD (pH = 7.4): 0.22162403
• Log P: 0.22162403
• Molar Refractivity: 26.3558 cm^3
• Polarizability: 10.756112 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-65 °C/32 mmHg(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 1.097 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.418(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C5H8O3

DETAILS

Sigma Aldrich - 423955

Packaging
1, 5 g in glass bottle