(2S)-2-(methoxymethyl)oxirane

• ChemBase ID: 146892
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: COC[C@@H]1CO1
• Canonical SMILES: COC[C@@H]1CO1
• InChI: InChI=1S/C4H8O2/c1-5-2-4-3-6-4/h4H,2-3H2,1H3/t4-/m1/s1
• InChIKey: LKMJVFRMDSNFRT-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxymethyl)oxirane
• IUPAC Traditional name: (2S)-2-(methoxymethyl)oxirane
• Synonyms: (S)-(+)-Methyl glycidyl ether; (S)-(+)-2-(Methoxymethyl)oxirane; (S)-(+)-Glycidyl methyl ether; (2S)-2-(methoxymethyl)oxirane; (S)-(+)-2-(甲氧基甲基)环氧乙烷; (S)-(+)-缩水甘油基甲醚; (S)-(+)-环氧丙基甲基醚

Database IDs

• CAS Number: 64491-68-5
• MDL Number: MFCD00273366
• Beilstein Number: 102505
• PubChem SID: 24873031; 162241084; 24868956
• PubChem CID: 6992187

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.034183946
• LogD (pH = 7.4): -0.034183946
• Log P: -0.034183946
• Molar Refractivity: 21.7572 cm^3
• Polarizability: 8.785985 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-111 °C(lit.)
• Flash Point: 17 °C; 62.6 °F
• Density: 0.982 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.405; n20/D 1.405(lit.)
• Optical Rotation: [α]20/D +15.6°, c = 5 in toluene
• Hydrophobicity(logP): -0.203

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-36/37/38
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-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 3271 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC); 95%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C4H8O2

DETAILS

Sigma Aldrich - 454699

Packaging
1 g in glass bottle