1-Phenyl-1,4-pentanedione
Basic information
- CAS
583-05-1- 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 Ų
- 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
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
Danger
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and 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 Dam. 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1-Phenyl-1,4-pentanedione is used as an organic chemical synthesis intermediate.
Related reactions
18 records
Compound notes
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