methyl (2S)-oxirane-2-carboxylate

• ChemBase ID: 147075
• Molecular Formular: C4H6O3
• Molecular Mass: 102.08864
• Monoisotopic Mass: 102.03169405
• SMILES: COC(=O)[C@@H]1CO1
• Canonical SMILES: COC(=O)[C@@H]1CO1
• InChI: InChI=1S/C4H6O3/c1-6-4(5)3-2-7-3/h3H,2H2,1H3/t3-/m0/s1
• InChIKey: YKNYRRVISWJDSR-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-oxirane-2-carboxylate
• IUPAC Traditional name: methyl (2S)-oxirane-2-carboxylate
• Synonyms: Methyl (S)-oxiranecarboxylate; Methyl (2S)-glycidate; methyl (2S)-oxirane-2-carboxylate; 甲基(S)-环氧乙烷羧酸; (2S)-甘油酸甲酯

Database IDs

• CAS Number: 118712-39-3
• MDL Number: MFCD00274190
• PubChem SID: 162241267; 24870600
• PubChem CID: 10942355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.21114185
• LogD (pH = 7.4): -0.21114185
• Log P: -0.21114185
• Molar Refractivity: 21.6425 cm^3
• Polarizability: 8.946674 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 161.6 °F; 72 °C
• Density: 1.166 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.42(lit.)
• Optical Rotation: [α]20/D -32°, c = 1 in chloroform
• Hydrophobicity(logP): 0.347

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Optical Purity: ee: 99% (GLC)
• Empirical Formula (Hill Notation): C4H6O3

DETAILS

Sigma Aldrich - 469432

Packaging
5, 25 g in glass bottle