ethyl 2-[(2S)-oxiran-2-yl]acetate

• ChemBase ID: 135541
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: CCOC(=O)C[C@H]1CO1
• Canonical SMILES: CCOC(=O)C[C@H]1CO1
• InChI: InChI=1S/C6H10O3/c1-2-8-6(7)3-5-4-9-5/h5H,2-4H2,1H3/t5-/m0/s1
• InChIKey: WHUSTVAXKRFVPD-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2S)-oxiran-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[(2S)-oxiran-2-yl]acetate
• Synonyms: Ethyl (S)-3,4-epoxybutyrate; Ethyl (S)-oxirane-2-acetate; Ethyl (S)-2-oxiranylacetate; (S)-Ethyl 2-(oxiran-2-yl)acetate; (S)-2-Oxiraneacetic acid ethyl ester; (S)-2-环氧乙烷-2-乙酸乙酯; (S)-3,4-环氧丁酸乙酯; (S)-2-噁丙环乙酸乙酯

Database IDs

• CAS Number: 112083-63-3
• MDL Number: MFCD00672889
• PubChem SID: 162229815; 24873631
• PubChem CID: 10920539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.23048961
• LogD (pH = 7.4): 0.23048961
• Log P: 0.23048961
• Molar Refractivity: 31.0154 cm^3
• Polarizability: 12.574146 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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: ≥96.0% (sum of enantiomers, GC); 97%
• Optical Purity: enantiomeric ratio: ≥99:1
• Empirical Formula (Hill Notation): C6H10O3

DETAILS

Sigma Aldrich - 51241

Packaging
500 mg in glass bottle