(2R)-oxiran-2-ylmethyl butanoate

• ChemBase ID: 70569
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C(=O)(CCC)OC[C@@H]1OC1
• 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-/m1/s1
• InChIKey: YLNSNVGRSIOCEU-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-oxiran-2-ylmethyl butanoate
• IUPAC Traditional name: (2R)-oxiran-2-ylmethyl butanoate
• Synonyms: (R)-Oxiran-2-ylmethyl butyrate; (R)-(-)-Oxirane-2-methanol butyrate; (R)-(-)-Glycidyl butyrate; (R)-(-)-Glycidyl butyrate; (2R)-Oxiran-2-ylmethyl butanoate; (R)-(-)-丁酸环氧丙酯; (R)-(-)-丁酸缩水甘油酯; (R)-(-)-缩水甘油丁酯

Database IDs

• CAS Number: 60456-26-0
• MDL Number: MFCD00075120
• Beilstein Number: 5246881
• PubChem SID: 24889640; 162036284; 24860520; 24873037
• PubChem CID: 2724536

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: 197 °C(lit.); 90°C/19mm
• Flash Point: 183.2 °F; 84 °C; 85°C(185°F)
• Density: 1.018; 1.032 g/mL at 20 °C(lit.)
• Refractive Index: 1.4280; n20/D 1.428; n20/D 1.428(lit.)
• Optical Rotation: [α]20/D -32.5±1°, neat; [α]20/D -32±2°, neat; [α]25/D -31°, neat; -31 (neat)

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36/37/38; 22-36/37/38-42/43
• Safety Statements: 23-36/37-45; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H335-H227; H302-H315-H319-H334-H335
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338-P342 + P311
• 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: ≥95% (sum of enantiomers, GC); ≥98.5% (sum of enantiomers, GC); 95+%; 96%; 98%
• Grade: for chiral derivatization; purum
• Optical Purity: enantiomeric ratio: 99:1 (GC)
• Empirical Formula (Hill Notation): C7H12O3

DETAILS

Sigma Aldrich - 338125

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 50038

Other Notes
Chiral building block; O-protected derivative of (S)-glycidol; reaction with aromatic isocyanates to chiral oxazolidin-2-ones1