CAS 5910-25-8 3-Phenyl-2,4-pentanedione (HCID 233402)

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Basic information

CAS: 5910-25-8
Standard SMILES: CC(=O)C(C(C)=O)c1ccccc1
InChIKey: YIWTXSVNRCWBAC-UHFFFAOYSA-N
Molecular formula: C11H12O2
Average molar mass: 176.21 g/mol
Monoisotopic mass: 176.08372962

Names & identifiers

Preferred name: 3-Phenyl-2,4-pentanedione
IUPAC: 3-phenylpentane-2,4-dione
English name: 3-Phenyl-2,4-pentanedione
Molecular formula: C11H12O2
Molecular weight: 176.21

Names & synonyms

3-Phenyl-2,4-pentanedione5910-25-83-Phenylacetylacetone2,4-Pentanedione, 3-phenyl-DTXSID10283509RefChem:95310DTXCID40234660678-422-5YIWTXSVNRCWBAC-UHFFFAOYSA-N3-phenylpentane-2,4-dioneMFCD00048223NSC31900

Show more names

Phenylpentanedione3-phenyl-2,4-pentyldione3-Phenyl-2,4-pentanedione>3-PHENYL-2,4-PENTANEDIONE 98+%

SCHEMBL1312762NSC-31900AKOS015840574BS-23133CS-0095828P1297T72671AMY18597

Database identifiers

CAS: 5910-25-8
PubChem CID: 233402
DTXSID: DTXSID10283509
EC Number: 678-422-5
Nikkaji: J102.547C

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 188

Experimental & physicochemical properties

Kovats Retention Index1633

Physicochemical properties

Melting point: 56 °C · 56°C
Boiling point: 126 · 126-128°C 15mm
Density: 1.056 · 1.056±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 9.54 · 9.54±0.46(Predicted)
color: White to Light yellow
CAS DataBase Reference: 5910 · 5910-25-8(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2,4-Pentanedione, 3-phenyl-(5910-25-8)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

Safety data

hs_code: 2914390090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H315-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362