Methyl 3-methyl-2-(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)butanoate
Basic information
- CAS
2104986-10-7- Standard SMILES
COC(=O)C(c1cc(=O)[nH]o1)C(C)C- InChIKey
QGWCBGOUMCNLQU-UHFFFAOYSA-N- Molecular formula
- C9H13NO4
- Average molar mass
- 199.2 g/mol
- Monoisotopic mass
- 199.0844579
Names & identifiers
- Preferred name
- Methyl 3-methyl-2-(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)butanoate
- IUPAC
- methyl 3-methyl-2-(3-oxo-1,2-oxazol-5-yl)butanoate
- English name
- 5-Isoxazoleacetic acid, 2,3-dihydro-α-(1-methylethyl)-3-oxo-, methyl ester
- Molecular formula
- C9H13NO4
- Molecular weight
- 199.21
Names & synonyms
2104986-10-7methyl 3-methyl-2-(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)butanoateRefChem:815559889-372-0Methyl 2-(3-hydroxyisoxazol-5-yl)-3-methylbutanoateMethyl 3-methyl-2-(3-oxo-2,3-dihydroisoxazol-5-yl)butanoateMFCD34182946Methyl 2-(3-Hydroxy-5-isoxazolyl)-3-methylbutanoateSCHEMBL20294973SY319415WS-00901DB-158421
Show more names
2-(3-hydroxyisoazole-5-yl)-3-methylbutyric acidmethyl ester5-Isoxazoleacetic acid, 2,3-dihydro-α-(1-methylethyl)-3-oxo-, methyl ester
CS-0254702E71904F6680905-Isoxazoleacetic acid, 2,3-dihydro-alpha-(1-methylethyl)-3-oxo-, methyl estermethyl 3-methyl-2-(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)butanoate - [M84774]
Database identifiers
- CAS
2104986-10-7- PubChem CID
- 135147366
- EC Number
- 889-372-0
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 283
Physicochemical properties
- Density
- 1.178 · 1.178±0.06 g/cm3(Predicted)
- pka
- 12.07 · 12.07±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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