Propionyl Acetophenone

HCID 21408

Notes Reactions

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Basic information

CAS: 5331-64-6
Standard SMILES: CCC(=O)CC(=O)c1ccccc1
InChIKey: NKXMBTKMOVMBPH-UHFFFAOYSA-N
Molecular formula: C11H12O2
Average molar mass: 176.21 g/mol
Monoisotopic mass: 176.08372962

Names & identifiers

Preferred name: Propionyl Acetophenone
IUPAC: 1-phenylpentane-1,3-dione
English name: 1-phenylpentane-1,3-dione
Molecular formula: C11H12O2
Molecular weight: 176.21

Names & synonyms

1-Phenylpentane-1,3-dione5331-64-61,3-Pentanedione, 1-phenyl-PROPIONYL ACETOPHENONENSC 2310NSC2310AMW81O2630NSC-2310EINECS 226-232-4AI3-19328DTXSID10201460RefChem:869665

Show more names

DTXCID101239512-Propionylacetophenone1-phenyl-1,3-pentanedioneUNII-AMW81O2630Propionylacetophenon1-Phenyl-1,3-pentandione(phenyl)-1,3-pentanedioneSCHEMBL2059932

Database identifiers

CAS: 5331-64-6
PubChem CID: 21408
DTXSID: DTXSID10201460
UNII: AMW81O2630
EC Number: 226-232-4
Nikkaji: J298.014B

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 190

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Boiling point: 149 °C · 149 °C(Press: 16 Torr)
Density: 1.0774 g/cm3 · 1.0774 g/cm3
storage temp.: Store at room temperature
pka: 8.88 · 8.88±0.23(Predicted)
Appearance: Colorless to light yellow Liquid
FDA UNII: 81 O2630 · AMW81O2630
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335-H302
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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

Regulatory InformationChemical: 1,3-Pentanedione, 1-phenyl-

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H335-H302
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501