ethyl but-2-ynoate

• ChemBase ID: 77286
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: O=C(OCC)C#CC
• Canonical SMILES: CCOC(=O)C#CC
• InChI: InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h4H2,1-2H3
• InChIKey: FCJJZKCJURDYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl but-2-ynoate
• IUPAC Traditional name: but-2-ynoic acid ethyl ester
• Synonyms: Ethyl 2-butynoate; Ethyl tetrolate; Ethyl 2-butynoate; 2-Butynoic acid ethyl ester; 丁炔酸乙酯; 2-丁炔酸乙酯

Database IDs

• CAS Number: 4341-76-8
• EC Number: 224-395-6
• MDL Number: MFCD00015182
• Beilstein Number: 1744948
• PubChem SID: 24866611; 162042159; 24851524
• PubChem CID: 78043

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7544352
• LogD (pH = 7.4): 1.7544352
• Log P: 1.7544352
• Molar Refractivity: 30.8025 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: 160-161 °C/730 mmHg(lit.); 163°C
• Flash Point: 143.6 °F; 53°C(127°F); 62 °C
• Density: 0.962; 0.962 g/mL at 25 °C(lit.); 0.967
• Refractive Index: 1.4380; n20/D 1.436(lit.); n20/D 1.437

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38; 36/37/38
• Safety Statements: 23-26-37; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280G-P305+P351+P338; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: CH3C≡CC(O)OCH2CH3

DETAILS

Sigma Aldrich - 425117

Packaging
1, 10 g in glass bottle