Basic information
- CAS
294619-87-7- Standard SMILES
C#CC(C)(C)OC(=O)c1ccc(OC)cc1- InChIKey
WRGOVRZCLGHFFF-UHFFFAOYSA-N- Molecular formula
- C13H14O3
- Average molar mass
- 218.25 g/mol
- Monoisotopic mass
- 218.0942943
Names & identifiers
- Preferred name
- 2-Methylbut-3-yn-2-yl 4-methoxybenzoate
- IUPAC
- 2-methylbut-3-yn-2-yl 4-methoxybenzoate
- English name
- 1,1-Dimethyl-2-propynyl-4-methoxybenzoate
- Molecular formula
- C13H14O3
- Molecular weight
- 218.25
Names & synonyms
2-methylbut-3-yn-2-yl 4-methoxybenzoate294619-87-71,1-dimethyl-2-propyn-1-yl 4-methoxybenzoateCHEMBL244918BDBM23726MN234D98U6STK001780AKOS000487782PD180572ST0366711,1-dimethyl-2-propynyl 4-methoxybenzoate1,1-dimethylprop-2-ynyl 4-methoxybenzoate
Show more names
1,1-Dimethyl-2-propynyl-4-methoxybenzoate
EU-0085447AG-205/12908103SR-010005257861,1-dimethylprop-2-yn-1-yl 4-methoxybenzoate, 10SR-01000525786-1Benzoic acid, 4-methoxy-, 1,1-dimethyl-2-propyn-1-yl ester
Database identifiers
- CAS
294619-87-7- PubChem CID
- 708205
- ChEMBL
CHEMBL244918- UNII
- MN234D98U6
- Nikkaji
- J1.338.487H
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 290
Physicochemical properties
- Boiling point
- 325.5 · 325.5±22.0 °C(Predicted)
- Density
- 1.084 · 1.084±0.06 g/cm3(Predicted)
- FDA UNII
- 234 D98U6 · MN234D98U6
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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