but-2-yn-1-yl acetate

• ChemBase ID: 295942
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: CC#CCOC(=O)C
• Canonical SMILES: CC#CCOC(=O)C
• InChI: InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h5H2,1-2H3
• InChIKey: ZSMZQEFXKCGILJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-yn-1-yl acetate
• IUPAC Traditional name: but-2-yn-1-yl acetate
• Synonyms: Acetic acid 2-butynyl ester; 1-Acetoxy-2-butyne; 2-Butynyl acetate; 乙酸2-丁炔酯

Database IDs

• CAS Number: 34485-37-5
• MDL Number: MFCD00078282
• Beilstein Number: 1745269
• PubChem SID: 180681473
• PubChem CID: 7018870

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9870615
• LogD (pH = 7.4): 0.9870615
• Log P: 0.9870615
• Molar Refractivity: 30.4938 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: 150-152°C/680mm
• Flash Point: 56°C(132°F)
• Density: 0.995
• Refractive Index: 1.4350

Safety Information

• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 98%