1,4-diethyl but-2-ynedioate

• ChemBase ID: 90181
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: O(C(=O)C#CC(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C#CC(=O)OCC
• InChI: InChI=1S/C8H10O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-4H2,1-2H3
• InChIKey: STRNXFOUBFLVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl but-2-ynedioate
• IUPAC Traditional name: 1,4-diethyl but-2-ynedioate
• Synonyms: Diethyl but-2-ynedioate; Butynedioic acid diethyl ester; Diethyl 2-butynedioate; Diethyl acetylenedicarboxylate; Diethyl acetylenedicarboxylate; Acetylenedicarboxylic acid diethyl ester; Diethyl but-2-yne-1,4-dioate; Diethyl acetylenedicarboxylate; 乙炔二羧酸二乙酯; 丁炔二酸二乙酯; 乙炔二甲酸二乙酯

Database IDs

• CAS Number: 762-21-0
• EC Number: 212-095-8
• MDL Number: MFCD00009186
• Beilstein Number: 743166
• PubChem SID: 162077021; 24849816
• PubChem CID: 69803

CALCULATED PROPERTIES

• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6821631
• LogD (pH = 7.4): 1.6821631
• Log P: 1.6821631
• Molar Refractivity: 42.0374 cm^3
• Polarizability: 15.993817 Å^3

PROPERTIES

Physical Property

• Melting Point: 1-2°C
• Boiling Point: 107-110 °C/11 mmHg(lit.); 108-110°C/11mm
• Flash Point: 201.2 °F; 94 °C; 94°C(201°F)
• Density: 1.063 g/mL at 25 °C(lit.); 1.067
• Refractive Index: 1.4430; n20/D 1.443(lit.)

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 96%; 97%
• Linear Formula: C2H5OCOC≡CCOOC2H5

DETAILS

Sigma Aldrich - 159441

Packaging
5, 25, 100 g in glass bottle

REFERENCES

• For reactions of acetylenedicarboxylic esters, see Dimethyl acetylenedicarboxylate, A11437.
• Reaction with enamines leads to 2(1H)-pyridones: Synthesis, 371 (1992).