2,4-Pentanedione, 1-phenyl-

HCID 18723

Notes Reactions

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Basic information

CAS: 3318-61-4
Standard SMILES: CC(=O)CC(=O)Cc1ccccc1
InChIKey: NROOHYGFTHTDFF-UHFFFAOYSA-N
Molecular formula: C11H12O2
Average molar mass: 176.21 g/mol
Monoisotopic mass: 176.08372962

Names & identifiers

Preferred name: 2,4-Pentanedione, 1-phenyl-
IUPAC: 1-phenylpentane-2,4-dione
English name: 1-Phenyl-2,4-pentanedione
Molecular formula: C11H12O2
Molecular weight: 176.21

Names & synonyms

3318-61-41-PHENYL-2,4-PENTANEDIONE2,4-Pentanedione, 1-phenyl-1-Phenyl acetylacetoneEINECS 222-015-3DTXSID0062973RefChem:82641DTXCID8038645NROOHYGFTHTDFF-UHFFFAOYSA-N1-Phenylpentane-2,4-dioneMFCD000482311-phenyl-pentane-2,4-dione

Show more names

(Phenylacetyl)acetone1-Phenyl-2,4-pentanedione,96%

SCHEMBL1535041DAA31861AKOS006274592AB91928AS-30940SY158271DB-005755NS00029430

Database identifiers

CAS: 3318-61-4
PubChem CID: 18723
DTXSID: DTXSID0062973
EC Number: 222-015-3
Nikkaji: J205.399C

Properties

Computed structural properties

XLogP: 1.3
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

Physicochemical properties

Boiling point: 150 · 150-153℃
Density: 1.061 · 1.061±0.06 g/cm3 (20 ºC 760 Torr)
Flash point: 103.2 · 103.2±17.4℃
storage temp.: Sealed in dry,Room Temperature
pka: 8.78 · 8.78±0.10(Predicted)
Appearance: Light yellow to yellow Liquid
EPA Substance Registry System: 2 · 2,4-Pentanedione, 1-phenyl- (3318-61-4)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 261 · P261-P305+P351+P338
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.