Basic information
- CAS
66086-33-7- Standard SMILES
CC(C)(C)OC(=O)C#CC(=O)OC(C)(C)C- InChIKey
FBCRUXRGQFLOMC-UHFFFAOYSA-N- Molecular formula
- C12H18O4
- Average molar mass
- 226.27 g/mol
- Monoisotopic mass
- 226.12050905
Names & identifiers
- Preferred name
- Di-tert-butyl 2-butynedioate
- IUPAC
- ditert-butyl but-2-ynedioate
- English name
- DI-TERT-BUTYL ACETYLENEDICARBOXYLATE
- Molecular formula
- C12H18O4
- Molecular weight
- 226.27
Names & synonyms
Di-tert-butyl 2-butynedioateEINECS 266-135-4RefChem:586101266-135-4di-tert-Butyl acetylenedicarboxylate66086-33-7ditert-butyl but-2-ynedioateDi-tert-butyl but-2-ynedioateMFCD000088081,4-Bis(1,1-dimethylethyl) 2-butynedioate2-Butynedioic acid di-tert-butyl ester1,4-DI-TERT-BUTYL BUT-2-YNEDIOATE
Show more names
Aminiumitert-butylbut-2-ynedioateDi-tert-butyl acetylenedicarboxylate 98%DI-TERT-BUTYL ACETYLENEDICARBOXYLATE, 98 %2,2-Dithiobis(1-amino-4,5-dimethoxybenzene)
Di-tert-butyl butynedioateDi-t-butyl but-2-ynedioateSCHEMBL1414348di-t-butyl acetylenedicarboxylateFBCRUXRGQFLOMC-UHFFFAOYSA-DTXSID50984583Di(tert-butyl) 2-butynedioate #di-tert-butylacetylenedicarboxylate
Database identifiers
- CAS
66086-33-7- PubChem CID
- 545317
- DTXSID
DTXSID50984583- EC Number
- 266-135-4
- Nikkaji
- J236.293G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 309
Physicochemical properties
- Melting point
- 33 · 33-37 °C(lit.)
- Boiling point
- 80 · 80-82 °C0.05 mm Hg(lit.)
- Density
- 1.0238 · 1.0238 (rough estimate)
- refractive index
- 1.456 · 1.4560 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- form
- solid
- Appearance
- Colorless to off-white Solid
- BRN
- 1957547 · 1957547
- 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
- SMILES
- CC(C)(C)OC(=O)C#CC(=O)OC(C)(C)C
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- F
- 8
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 3
- risk_code
- 34-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H314-H335
- Hazard Classifications
Chemistry & industry
Applications
UsesThe cross-cyclotrimerization of di-tert-butyl acetylenedicarboxylate, silylacetylenes and acrylamides was studied with cationic rhodium(I)/(R)-tol-binap complex as catalyst. Glycosyl azides were subjected to 1,3-dipolar cycloaddition with di-tert-butyl acetylenedicarboxylate.
General DescriptionThe cross-cyclotrimerization of di-tert-butyl acetylenedicarboxylate, silylacetylenes and acrylamides was studied with cationic rhodium(I)/(R)-tol-binap complex as catalyst. Glycosyl azides were subjected to 1,3-dipolar cycloaddition with di-tert-butyl acetylenedicarboxylate.
Upstream & downstream products
Upstream raw materials
Suppliers25 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Aladdin Scientific[email protected]
Syntechem Co.,Ltd[email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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