prop-2-yn-1-yl propanoate

• ChemBase ID: 106905
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: CCC(=O)OCC#C
• Canonical SMILES: CCC(=O)OCC#C
• InChI: InChI=1S/C6H8O2/c1-3-5-8-6(7)4-2/h1H,4-5H2,2H3
• InChIKey: BGRYSGVIVVUJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-yl propanoate
• IUPAC Traditional name: prop-2-yn-1-yl propanoate
• Synonyms: 2-Propyn-1-ol, propanoate; 2-propyn-1-ol,propanoate; 2-Propynyl propionate; Propanoic acid, 2-propynyl ester; Propargyl proprionate; Propionic acid propargyl ester; Propanoic acid 2-propyn-1-yl ester; PROPARGYL PROPIONATE; Propargyl propionate; 丙酸炔丙酯

Database IDs

• CAS Number: 1932-92-9
• EC Number: 217-695-3
• MDL Number: MFCD00039917
• Beilstein Number: 1902510
• PubChem SID: 162090112
• PubChem CID: 74735

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.85116726
• LogD (pH = 7.4): 0.85116726
• Log P: 0.85116726
• Molar Refractivity: 29.6199 cm^3
• Polarizability: 11.465133 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-139°C
• Flash Point: 40°C(104°F)
• Density: 0.973
• Refractive Index: 1.4230

Safety Information

• European Hazard Symbols: X
• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-22
• Safety Statements: 23-36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Hazard statements: H301-H226
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05201827

MP Biomedicals Rare Chemical collection