1,4-di-tert-butyl but-2-ynedioate

• ChemBase ID: 151834
• Molecular Formular: C12H18O4
• Molecular Mass: 226.26892
• Monoisotopic Mass: 226.12050906
• SMILES: CC(C)(C)OC(=O)C#CC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)C#CC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h1-6H3
• InChIKey: FBCRUXRGQFLOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-di-tert-butyl but-2-ynedioate
• IUPAC Traditional name: 1,4-di-tert-butyl but-2-ynedioate
• Synonyms: 2-Butynedioic acid di-tert-butyl ester; Di-tert-butyl 2-butynedioate; Di-tert-butyl acetylenedicarboxylate; 丁炔二酸二叔丁酯; 乙炔二羧酸二叔丁酯; 乙炔二羧酸二叔丁酯

Database IDs

• CAS Number: 66086-33-7
• EC Number: 266-135-4
• MDL Number: MFCD00008808
• Beilstein Number: 1957547
• PubChem SID: 24845138; 24856403; 162245980
• PubChem CID: 545317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0764666
• LogD (pH = 7.4): 3.0764666
• Log P: 3.0764666
• Molar Refractivity: 60.1514 cm^3
• Polarizability: 23.299967 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-37 °C; 33-37 °C(lit.)
• Boiling Point: 80-82 °C/0.05 mmHg(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: (CH3)3COCOC≡CCOOC(CH3)3

DETAILS

Sigma Aldrich - 270822

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 01105

Other Notes
Versatile synthetic intermediate; the tert-butyl groups are easily cleaved1,2