Linalyl isovalerate

Base Information

• Chemical Name: Linalyl isovalerate
• CAS No.: 1118-27-0
• Deprecated CAS: 50649-12-2
• Molecular Formula: C15H26 O2
• Molecular Weight: 238.41
• European Community (EC) Number: 214-259-4
• NSC Number: 46154
• UNII: 1X8S4K3UQ9
• DSSTox Substance ID: DTXSID5047160
• Nikkaji Number: J34.608J
• Wikidata: Q27253032
• Metabolomics Workbench ID: 44393
• ChEMBL ID: CHEMBL3183593
• Mol file: 1118-27-0.mol

Synonyms:3,7-dimethyl-1,6-octadien-3-yl isovalerate;linalyl isovalerate

Chemical Property of Linalyl isovalerate

Chemical Property:

• Vapor Pressure: 0.004mmHg at 25°C
• Refractive Index: n20/D 1.451(lit.)
• Boiling Point: 188oC(lit.)
• Flash Point: 229 °F
• PSA: 26.30000
• Density: 0.885 g/mL at 25oC(lit.)
• LogP: 4.26680
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 238.193280068
• Heavy Atom Count: 17
• Complexity: 285

Purity/Quality:

98%,99%, ^*data from raw suppliers

Linalyl isovalerate ≥95%, FG ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(=O)OC(C)(CCC=C(C)C)C=C
• Description: Linalyl isovalerate has a stable, suave, fruity odor and a sweet, apple-like taste somewhat reminiscent of plum and peach. May be synthesized from dehydrolinalool and isovaleric acid followed by hydrogenation; also from linalool and isovaleric acid by azeotropic esterification.