butan-2-one; methyl 4-(2-oxidanylidenepropyl)benzoate; 4-methylpentan-2-one

Systemtic Name: butan-2-one; methyl 4-(2-oxidanylidenepropyl)benzoate; 4-methylpentan-2-one Openeye Name: butan-2-one; methyl 4-acetonylbenzoate; 4-methylpentan-2-one CAS Name: 2-butanone; 4-methyl-2-pentanone; 4-(2-oxopropyl)benzoic acid methyl ester IUPAC Name: butan-2-one; methyl 4-(2-oxopropyl)benzoate; 4-methylpentan-2-one Traditional Name: 4-acetonylbenzoic acid methyl ester; butan-2-one; 4-methylpentan-2-one Formula: C21H32O5 MolecularWeight: 364.47578

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C.CC(C)CC(=O)C.CC(=O)CC1=CC=C(C=C1)C(=O)OC

Isomeric SMILES

CCC(=O)C.CC(C)CC(=O)C.CC(=O)CC1=CC=C(C=C1)C(=O)OC

InChI

InChI=1S/C11H12O3.C6H12O.C4H8O/c1-8(12)7-9-3-5-10(6-4-9)11(13)14-2;1-5(2)4-6(3)7;1-3-4(2)5/h3-6H,7H2,1-2H3;5H,4H2,1-3H3;3H2,1-2H3