Basic information
- CAS
1248155-63-6- Standard SMILES
CCC(CC)c1cc(C(=O)O)on1- InChIKey
BJZAJUUOXHSEEN-UHFFFAOYSA-N- Molecular formula
- C9H13NO3
- Average molar mass
- 183.2 g/mol
- Monoisotopic mass
- 183.08954328
Names & identifiers
- Preferred name
- 3-(Pentan-3-yl)-1,2-oxazole-5-carboxylic acid
- IUPAC
- 3-pentan-3-yl-1,2-oxazole-5-carboxylic acid
- English name
- 3-(pentan-3-yl)-1,2-oxazole-5-carboxylic acid
- Molecular formula
- C9H13NO3
- Molecular weight
- 183.2
Names & synonyms
3-(pentan-3-yl)-1,2-oxazole-5-carboxylic acid1248155-63-63-pentan-3-yl-1,2-oxazole-5-carboxylic acidSCHEMBL11927680YZB15563AKOS008153425DB-104847CS-02630803-(1-ethylpropyl)isoxazole-5-carboxylic acidEN300-851013-(pentan-3-yl)-1,2-oxazole-5-carboxylicacidZ975823510
Show more names
5-Isoxazolecarboxylic acid, 3-(1-ethylpropyl)-
Database identifiers
- CAS
1248155-63-6- PubChem CID
- 54595087
- EC Number
- 191-540-7
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 180
Physicochemical properties
- Boiling point
- 321.3 · 321.3±30.0 °C(Predicted)
- Density
- 1.137 · 1.137±0.06 g/cm3(Predicted)
- pka
- 2.35 · 2.35±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers3 total
常州合晶化工有限公司85528066 13775048983 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…