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Specification
The molecular formula of 3-formylphenyl butyrate is C11H12O3.
The molecular weight of 3-formylphenyl butyrate is 192.21 g/mol.
The IUPAC name of 3-formylphenyl butyrate is (3-formylphenyl) butanoate.
The InChI of 3-formylphenyl butyrate is InChI=1S/C11H12O3/c1-2-4-11(13)14-10-6-3-5-9(7-10)8-12/h3,5-8H,2,4H2,1H3.
The InChIKey of 3-formylphenyl butyrate is XNYMVJXQAYUDBX-UHFFFAOYSA-N.
The canonical SMILES of 3-formylphenyl butyrate is CCCC(=O)OC1=CC=CC(=C1)C=O.
The XLogP3 value of 3-formylphenyl butyrate is 1.9.
3-formylphenyl butyrate has zero hydrogen bond donor counts.
3-formylphenyl butyrate has three hydrogen bond acceptor counts.
3-formylphenyl butyrate has five rotatable bond counts.