1,5-Diphenylpentan-3-one

HCID 21496CAS 5396-91-8

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Basic information

Standard SMILES: O=C(CCc1ccccc1)CCc1ccccc1
InChIKey: JENANTGGBLOTIB-UHFFFAOYSA-N
Molecular formula: C17H18O
Average molar mass: 238.32 g/mol
Monoisotopic mass: 238.1357652

Names & identifiers

Preferred name: 1,5-Diphenylpentan-3-one
IUPAC: 1,5-diphenylpentan-3-one
English name: Diphenethyl ketone
Molecular formula: C17H18O
Molecular weight: 238.32

Names & synonyms

1,5-diphenylpentan-3-oneRefChem:417304899-802-95396-91-81,5-DIPHENYL-3-PENTANONEDiphenethyl ketoneDibenzylacetone3-Pentanone,5-diphenyl-3-Pentanone, 1,5-diphenyl-NSC43971,5diphenyl-3-pentanone1,5-diphenyl-pentan-3-one

Show more names

1,5-Diphenylpentane-3-one

SCHEMBL4973711,5-di-(phenyl)-3-pentanoneCHEMBL4173723DTXSID10202250FAA39691NSC-4397NSC10969NSC 10969

Database identifiers

CAS: 5396-91-8
PubChem CID: 21496
DTXSID: DTXSID10202250
ChEMBL: CHEMBL4173723
EC Number: 899-802-9
Nikkaji: J99.761G

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 6
Heavy atoms: 18
Formal charge: 0
Complexity: 210

Physicochemical properties

Melting point: 13.5 °C · 13.5°C
Boiling point: 340.93 °C · 340.93°C (rough estimate)
Density: 1.0356 · 1.0356
refractive index: 1.5 · 1.5000 (estimate)

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)

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