phenyl butanoate

C10H12O2 — CID 20354

IUPACphenyl butanoate
SMILESCCCC(=O)Oc1ccccc1
InChIInChI=1S/C10H12O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChIKeyIGVPBCZDHMIOJH-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.39
Rot. Bonds3

About phenyl butanoate

phenyl butanoate (PubChem CID 20354) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is phenyl butanoate.

Molecular Properties

Compound Namephenyl butanoate
PubChem CID20354
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Namephenyl butanoate
SMILESCCCC(=O)Oc1ccccc1
InChIInChI=1S/C10H12O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChIKeyIGVPBCZDHMIOJH-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl butanoate;phenyl propanoate
CID 139490117
azane;N,N-dimethylmethanamine;formic acid;phenyl butanoate
CID 174766179
CID 172745992
CID 172745992
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
alumane;phenyl octadecanoate
CID 173442753

Frequently Asked Questions

What is the IUPAC name of phenyl butanoate?
The IUPAC name of phenyl butanoate (CID 20354) is phenyl butanoate.
What is the SMILES notation for phenyl butanoate?
The canonical SMILES for phenyl butanoate is CCCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl butanoate?
The InChIKey is IGVPBCZDHMIOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3.
What are the key properties of phenyl butanoate?
phenyl butanoate has a molecular weight of 164.20 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl butanoate is sourced from PubChem (CID 20354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).