1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one

Base Information

• Chemical Name: 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one
• CAS No.: 1335-46-2
• Deprecated CAS: 1322-70-9
• Molecular Formula: C14H22O
• Molecular Weight: 206.32
• Hs Code.: 2914509090
• European Community (EC) Number: 215-635-0,204-842-1,231-926-5
• NSC Number: 163996
• DSSTox Substance ID: DTXSID501197970
• Nikkaji Number: J76.408F,J333.406F
• Wikidata: Q3920656
• RXCUI: 1999321
• Metabolomics Workbench ID: 46891
• ChEMBL ID: CHEMBL1371285
• Mol file: 1335-46-2.mol

Synonyms:methylionone

Chemical Property of 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one

Chemical Property:

• Appearance/Colour: Colourless to pale yellow liquid
• Vapor Pressure: 0.00286mmHg at 25°C
• Refractive Index: 1.509
• Boiling Point: 285.1ºC at 760 mmHg
• Flash Point: 122ºC
• PSA: 17.07000
• Density: 0.928 g/cm3
• LogP: 3.90420
• Water Solubility.: 20mg/L(25 oC)
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 206.167065321
• Heavy Atom Count: 15
• Complexity: 295

Purity/Quality:

99.9% ^*data from raw suppliers

5-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-4-PENTEN-3-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)C=CC1C(=CCCC1(C)C)C
• Isomeric SMILES: CCC(=O)/C=C/C1C(=CCCC1(C)C)C
• Uses: Perfumery, flavoring.