propan-2-yl 2-hydroxyacetate

• ChemBase ID: 112626
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: CC(C)OC(=O)CO
• Canonical SMILES: OCC(=O)OC(C)C
• InChI: InChI=1S/C5H10O3/c1-4(2)8-5(7)3-6/h4,6H,3H2,1-2H3
• InChIKey: AZKIQQBSVTWCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-hydroxyacetate
• IUPAC Traditional name: isopropyl 2-hydroxyacetate
• Synonyms: ISOPROPYL GLYCOLATE; Glycolic acid isopropyl ester; Isopropyl hydroxyacetate; Isopropyl glycolate; 羟乙酸异丙酯

Database IDs

• CAS Number: 623-61-0
• EC Number: 210-804-5
• MDL Number: MFCDN/AN/AN/A46747; MFCD00046747
• PubChem SID: 162106735
• PubChem CID: 69338

CALCULATED PROPERTIES

• Polarizability: 11.390625 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.1271925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12131674
• LogD (pH = 7.4): -0.121317536
• Log P: -0.12131672
• Molar Refractivity: 28.2824 cm^3

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%