3-((4-Oxopentanoyl)oxy)-2-phenylpropanoic acid
Basic information
- CAS
81288-17-7- Standard SMILES
CC(=O)CCC(=O)OCC(C(=O)O)c1ccccc1- InChIKey
NEFARMGHGZUUSD-UHFFFAOYSA-N- Molecular formula
- C14H16O5
- Average molar mass
- 264.27 g/mol
- Monoisotopic mass
- 264.09977361
Names & identifiers
- Preferred name
- 3-((4-Oxopentanoyl)oxy)-2-phenylpropanoic acid
- IUPAC
- 3-(4-oxopentanoyloxy)-2-phenylpropanoic acid
- English name
- 3-((4-Oxopentanoyl)oxy)-2-phenylpropanoic acid
- Molecular formula
- C14H16O5
- Molecular weight
- 264.27
Names & synonyms
3-((4-Oxopentanoyl)oxy)-2-phenylpropanoic acidSCHEMBL2559613AKOS024327213Benzeneacetic acid, α-[[(1,4-dioxopentyl)oxy]methyl]-
Database identifiers
- CAS
81288-17-7- PubChem CID
- 4625580
- EC Number
- 119-479-3
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 331
Physicochemical properties
- Boiling point
- 445.1 · 445.1±35.0 °C(Predicted)
- Density
- 1.216 · 1.216±0.06 g/cm3(Predicted)
- pka
- 3.52 · 3.52±0.10(Predicted)
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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