heptan-2-yl benzoate

Systemtic Name: heptan-2-yl benzoate Openeye Name: 1-methylhexyl benzoate CAS Name: benzoic acid heptan-2-yl ester IUPAC Name: heptan-2-yl benzoate Traditional Name: benzoic acid 1-methylhexyl ester Formula: C14H20O2 MolecularWeight: 220.3074

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)OC(=O)C1=CC=CC=C1

Isomeric SMILES

CCCCCC(C)OC(=O)C1=CC=CC=C1

InChI

InChI=1S/C14H20O2/c1-3-4-6-9-12(2)16-14(15)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3