1-Phenyl-1,4-pentanedione

HCID 136371CAS 583-05-1

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Basic information

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

Names & identifiers

Preferred name: 1-Phenyl-1,4-pentanedione
IUPAC: 1-phenylpentane-1,4-dione
English name: 1-Phenyl-1,4-pentanedione
Molecular formula: C11H12O2
Molecular weight: 176.21

Names & synonyms

1-Phenyl-1,4-pentanedione583-05-1DTXSID90207021RefChem:435493DTXCID901295121-phenylpentane-1,4-dione1-Phenyl-pentane-1,4-dioneMFCD000928891,4-Pentanedione, 1-phenyl-1-phenyl-1,4-pentandione5-phenyl-2,5-pentanedioneSCHEMBL822901

Show more names

NISTC5830511-Phenyl-1,4-pentadione1-Phenyl-1,4-pentanedione,97%

1-(phenyl)pentane-1,4-dioneCHEMBL363855SCHEMBL105490041-(phenyl)-pentane-1,4-dioneBDBM22763SBB071424AKOS005207126AS-58611

Database identifiers

CAS: 583-05-1
PubChem CID: 136371
DTXSID: DTXSID90207021
ChEMBL: CHEMBL363855
EC Number: 109-749-9
Nikkaji: J47.004J

Properties

Computed structural properties

XLogP: 1.5
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 PropertiesOptical coefficient

Physicochemical properties

Melting point: 138 °C · 138 °C
Boiling point: 158 · 158-162°C 12mm
Density: 1.0558 · 1.0558 (rough estimate)
refractive index: 1.533 · 1.5330
Flash point: 158 · 158-162°C/12mm
storage temp.: 2 · 2-8°C
Water Solubility: Not miscible in water.
BRN: 908230 · 908230
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Safety Statements: 24 · 24/25