butyl benzoate

C11H14O2 — CID 8698

IUPACbutyl benzoate
SMILESCCCCOC(=O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyXSIFPSYPOVKYCO-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.64
Rot. Bonds4

About butyl benzoate

butyl benzoate (PubChem CID 8698) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is butyl benzoate.

Molecular Properties

Compound Namebutyl benzoate
PubChem CID8698
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Namebutyl benzoate
SMILESCCCCOC(=O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyXSIFPSYPOVKYCO-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzoic Acid
CID 243
Benzyl Benzoate
CID 2345
Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Benzoyl Peroxide
CID 7187
Sodium Benzoate
CID 517055
Benzyl acetate
CID 8785
Benzyl Cinnamate
CID 5273469
Butylphthalide
CID 61361
Dimethyl Phthalate
CID 8554
Phthalic Anhydride
CID 6811
Methyl Benzoate
CID 7150

Frequently Asked Questions

What is the IUPAC name of butyl benzoate?
The IUPAC name of butyl benzoate (CID 8698) is butyl benzoate.
What is the SMILES notation for butyl benzoate?
The canonical SMILES for butyl benzoate is CCCCOC(=O)c1ccccc1.
What is the InChIKey of butyl benzoate?
The InChIKey is XSIFPSYPOVKYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3.
What are the key properties of butyl benzoate?
butyl benzoate has a molecular weight of 178.23 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl benzoate is sourced from PubChem (CID 8698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).