1-(Phenyl)-1,3-heptanedione

HCID 436585
NotesReactions

Completing data — usually done within a minute

Substructure searchFind similar structures

Basic information

CAS
40568-55-6
Standard SMILES
CCCCC(=O)CC(=O)c1ccccc1
InChIKey
NCCNOQBFGNXMME-UHFFFAOYSA-N
Molecular formula
C13H16O2
Average molar mass
204.26 g/mol
Monoisotopic mass
204.11502975

Names & identifiers

Preferred name
1-(Phenyl)-1,3-heptanedione
IUPAC
1-phenylheptane-1,3-dione

Names & synonyms

1-(phenyl)-1,3-heptanedione40568-55-6DTXSID80331243RefChem:226913DTXCID302823371,3-Heptanedione, 1-phenyl-1-phenylheptane-1,3-dioneSCHEMBL6602564SCHEMBL9258316NCCNOQBFGNXMME-UHFFFAOYSA-N

Database identifiers

CAS
40568-55-6
PubChem CID
436585
DTXSID
DTXSID80331243
Nikkaji
J339.401H

Properties

Computed structural propertiesFilling in

XLogP
2.8
Topological polar surface area
34.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
6
Heavy atoms
15

Related reactions

3 records
New reaction record

Compound notes

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