(2S)-oxiran-2-ylmethyl butanoate

• ChemBase ID: 149260
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: CCCC(=O)OC[C@@H]1CO1
• Canonical SMILES: CCCC(=O)OC[C@@H]1CO1
• InChI: InChI=1S/C7H12O3/c1-2-3-7(8)10-5-6-4-9-6/h6H,2-5H2,1H3/t6-/m0/s1
• InChIKey: YLNSNVGRSIOCEU-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-oxiran-2-ylmethyl butanoate; [(2S)-oxiran-2-yl]methyl butanoate
• IUPAC Traditional name: (2S)-oxiran-2-ylmethyl butanoate
• Synonyms: (S)-(+)-Glycidyl butyrate; (S)-Oxiran-2-ylMethyl butyrate; (S)-(+)-Glycidyl butyrate; (S)-(+)-缩水甘油丁酯; (S)-(+)-丁酸缩水甘油酯

Database IDs

• CAS Number: 65031-96-1
• MDL Number: MFCD00273369
• Beilstein Number: 8198560
• PubChem SID: 162243428; 24869703
• PubChem CID: 6999819

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.90891945
• LogD (pH = 7.4): 0.90891945
• Log P: 0.90891945
• Molar Refractivity: 35.3854 cm^3
• Polarizability: 14.39813 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90 °C/19 mmHg(lit.); 90°C/19mm
• Flash Point: 185 °F; 85 °C; 85°C(185°F)
• Density: 1.018; 1.018 g/mL at 25 °C(lit.)
• Refractive Index: 1.4280; n20/D 1.428(lit.)
• Optical Rotation: [α]21/D +31°, neat; +31 (neat)

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H335-H227; H315-H319-H335
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-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: 97%; 98%; 98%, ee 98%
• Empirical Formula (Hill Notation): C7H12O3

DETAILS

Sigma Aldrich - 460508

Packaging
5 g in glass bottle