methyl 4-hydroxyhex-2-ynoate

• ChemBase ID: 295950
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: CCC(C#CC(=O)OC)O
• Canonical SMILES: CCC(C#CC(=O)OC)O
• InChI: InChI=1S/C7H10O3/c1-3-6(8)4-5-7(9)10-2/h6,8H,3H2,1-2H3
• InChIKey: GMESNUCOCRRYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxyhex-2-ynoate
• IUPAC Traditional name: methyl 4-hydroxyhex-2-ynoate
• Synonyms: 4-Hydroxy-2-hexynoic acid methyl ester; Methyl 4-hydroxy-2-hexynoate; 4-羟基-2-己酸甲酯

Database IDs

• CAS Number: 112780-04-8
• MDL Number: MFCD04039770
• PubChem SID: 180681481
• PubChem CID: 13859766

CALCULATED PROPERTIES

• Acid pKa: 13.201137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0559535
• LogD (pH = 7.4): 1.0559528
• Log P: 1.0559535
• Molar Refractivity: 36.7714 cm^3
• Polarizability: 13.959674 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4620

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38-43
• Safety Statements: 23-24-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H317-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%