Basic information
- CAS
112369-47-8- Standard SMILES
CC(=O)CC(=O)NCCCc1ccccc1- InChIKey
XXOBEWUNERKREQ-UHFFFAOYSA-N- Molecular formula
- C13H17NO2
- Average molar mass
- 219.28 g/mol
- Monoisotopic mass
- 219.12592879
Names & identifiers
- Preferred name
- N-(3-Phenylpropyl)acetoacetamide
- IUPAC
- 3-oxo-N-(3-phenylpropyl)butanamide
- English name
- 3-OXO-N-(3-PHENYL-PROPYL)-BUTYRAMIDE
- Molecular formula
- C13H17NO2
- Molecular weight
- 219.28
Names & synonyms
N-(3-PHENYLPROPYL)ACETOACETAMIDERefChem:826728654-612-33-oxo-N-(3-phenylpropyl)butanamide112369-47-83-Oxo-N-(3-phenyl-propyl)-butyramideButanamide, 3-oxo-N-(3-phenylpropyl)-NSC75889SCHEMBL363909DTXSID40291490NSC-75889SBB079076
Show more names
AKOS008967789ST50443206
Database identifiers
- CAS
112369-47-8- PubChem CID
- 253236
- DTXSID
DTXSID40291490- EC Number
- 654-612-3
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 46.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 232
Physicochemical properties
- Boiling point
- 418.7 · 418.7±38.0 °C(Predicted)
- Density
- 1.055 · 1.055±0.06 g/cm3(Predicted)
- pka
- 11.75 · 11.75±0.46(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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