benzyl butanoate

C11H14O2 — CID 7650

IUPACbenzyl butanoate
SMILESCCCC(=O)OCc1ccccc1
InChIInChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
InChIKeyVONGZNXBKCOUHB-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.53
Rot. Bonds4

About benzyl butanoate

benzyl butanoate (PubChem CID 7650) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is benzyl butanoate.

Molecular Properties

Compound Namebenzyl butanoate
PubChem CID7650
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Namebenzyl butanoate
SMILESCCCC(=O)OCc1ccccc1
InChIInChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
InChIKeyVONGZNXBKCOUHB-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl butanoate?
The IUPAC name of benzyl butanoate (CID 7650) is benzyl butanoate.
What is the SMILES notation for benzyl butanoate?
The canonical SMILES for benzyl butanoate is CCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl butanoate?
The InChIKey is VONGZNXBKCOUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3.
What are the key properties of benzyl butanoate?
benzyl butanoate has a molecular weight of 178.23 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl butanoate is sourced from PubChem (CID 7650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).