4-(1,3-benzodioxol-5-yl)butan-2-one hydrate

Systemtic Name: 4-(1,3-benzodioxol-5-yl)butan-2-one hydrate Openeye Name: 4-(1,3-benzodioxol-5-yl)butan-2-one hydrate CAS Name: 4-(1,3-benzodioxol-5-yl)-2-butanone hydrate IUPAC Name: 4-(1,3-benzodioxol-5-yl)butan-2-one hydrate Traditional Name: 4-(1,3-benzodioxol-5-yl)butan-2-one hydrate Formula: C11H14O4 MolecularWeight: 210.22646

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CCC1=CC2=C(C=C1)OCO2.O

Isomeric SMILES

CC(=O)CCC1=CC2=C(C=C1)OCO2.O

InChI

InChI=1S/C11H12O3.H2O/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10;/h4-6H,2-3,7H2,1H3;1H2