1-(4-Methoxyphenyl)pentan-3-one

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Basic information

CAS: 5440-80-2
Standard SMILES: CCC(=O)CCc1ccc(OC)cc1
InChIKey: WPUNQPSBPCNUGM-UHFFFAOYSA-N
Molecular formula: C12H16O2
Average molar mass: 192.25 g/mol
Monoisotopic mass: 192.11502975

Names & identifiers

Preferred name: 1-(4-Methoxyphenyl)pentan-3-one
IUPAC: 1-(4-methoxyphenyl)pentan-3-one

Names & synonyms

1-(4-methoxyphenyl)pentan-3-one5440-80-23-Pentanone,1-(4-methoxyphenyl)-1-(4-Methoxy-phenyl)-pentan-3-oneNSC20748SCHEMBL3994134DTXSID50281206WPUNQPSBPCNUGM-UHFFFAOYSA-NNSC 20748NSC-20748AKOS013845785DS-004941

Show more names

A1-43517

Database identifiers

CAS: 5440-80-2
PubChem CID: 228124
DTXSID: DTXSID50281206
Nikkaji: J698.882B

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 169

Related reactions

3 records

New reaction record

HRID 858571As productuspto-grants-2006_12

HRID 1453018As productuspto-grants-2009_01

HRID 1566714As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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