Methyl 5-(tert-butyl)isoxazole-3-carboxylate
Basic information
- CAS
517870-22-3- Standard SMILES
COC(=O)c1cc(C(C)(C)C)on1- InChIKey
CQDWJFBDDMURCZ-UHFFFAOYSA-N- Molecular formula
- C9H13NO3
- Average molar mass
- 183.2 g/mol
- Monoisotopic mass
- 183.08954328
Names & identifiers
- Preferred name
- Methyl 5-(tert-butyl)isoxazole-3-carboxylate
- IUPAC
- methyl 5-tert-butyl-1,2-oxazole-3-carboxylate
- English name
- 5-tert-Butyl-isoxazole-3-carboxylic acid methyl ester
- Molecular formula
- C9H13NO3
- Molecular weight
- 183.2
Names & synonyms
517870-22-3Methyl 5-(tert-butyl)isoxazole-3-carboxylatemethyl 5-tert-butyl-1,2-oxazole-3-carboxylateMethyl 5-tert-butylisoxazole-3-carboxylateMethyl-5-tert-butyl-3isoxazolecarboxylateMFCD037789755-TERT-BUTYL-ISOXAZOLE-3-CARBOXYLIC ACID METHYL ESTERDTXSID80403434AKOS005144325DS-0888CS-0042998Methyl5-(tert-butyl)isoxazole-3-carboxylate
Show more names
Methyl 5-(tert-butyl)5-TERT-BUTYL-ISOXAZOLE-3-CARBOXYLIC ACID METHYL ESTEe3-Isoxazolecarboxylic acid, 5-(1,1-dimethylethyl)-, methyl ester
EN300-333319Methyl 5-(2-methyl-2-propanyl)-1,2-oxazole-3-carboxylate
Database identifiers
- CAS
517870-22-3- PubChem CID
- 4452300
- DTXSID
DTXSID80403434
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Boiling point
- 262.4 · 262.4±28.0 °C(Predicted)
- Density
- 1.077 · 1.077±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- -4.93 · -4.93±0.50(Predicted)
- HS Code
- 2934999090 · 2934999090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2934999090
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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