Butanoic acid, 3,5,5-trimethylhexyl ester

Base Information

• Chemical Name: Butanoic acid, 3,5,5-trimethylhexyl ester
• CAS No.: 72939-68-5
• Molecular Formula: C13H26O2
• Molecular Weight: 214.3443
• Wikidata: Q76280178
• Mol file: 72939-68-5.mol

Synonyms:3,5,5-Trimethylhexyl butyrate;Butanoic acid, 3,5,5-trimethylhexyl ester

Chemical Property of Butanoic acid, 3,5,5-trimethylhexyl ester

Chemical Property:

• Vapor Pressure: 0.0691mmHg at 25°C
• Boiling Point: 229.6°Cat760mmHg
• Flash Point: 95.1°C
• PSA: 26.30000
• Density: 0.867g/cm³
• LogP: 3.79210
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 214.193280068
• Heavy Atom Count: 15
• Complexity: 180

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)OCCC(C)CC(C)(C)C
• Isomeric SMILES: CCCC(=O)OCC[C@H](C)CC(C)(C)C