1-(2,3,6-Trimethylphenyl)-3-buten-2-one
Basic information
- CAS
54789-45-6- Standard SMILES
C=CC(=O)Cc1c(C)ccc(C)c1C- InChIKey
KBGDCKHDBZJUKE-UHFFFAOYSA-N- Molecular formula
- C13H16O
- Average molar mass
- 188.26 g/mol
- Monoisotopic mass
- 188.12011513
Overview
1-(2,3,6-trimethylphenyl)-3-buten-2-one is an aromatic ketone.
Names & identifiers
- Preferred name
- 1-(2,3,6-Trimethylphenyl)-3-buten-2-one
- IUPAC
- 1-(2,3,6-trimethylphenyl)but-3-en-2-one
- English name
- 1-(2,3,6-trimethylphenyl)but-3-en-2-one
- Molecular formula
- C13H16O
- Molecular weight
- 188.27
Names & synonyms
54789-45-61-(2,3,6-TRIMETHYLPHENYL)-3-BUTEN-2-ONEDTXSID90203260RefChem:73960DTXCID90125751KBGDCKHDBZJUKE-UHFFFAOYSA-N1-(2,3,6-trimethylphenyl)but-3-en-2-oneSCHEMBL27035746CHEBI:145959DB-2374433-Buten-2-one 1-(2,3,6-trimethyl phenyl)3-Buten-2-one, 1-(2,3,6-trimethylphenyl)-
Database identifiers
- CAS
54789-45-6- PubChem CID
- 41183
- DTXSID
DTXSID90203260- ChEBI
CHEBI:145959- Nikkaji
- J103.766H
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 219
Experimental & physicochemical properties
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Additional notes
DefinitionChEBI: 1-(2,3,6-trimethylphenyl)-3-buten-2-one is an aromatic ketone.
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