ethyl benzoate

C9H10O2 — CID 7165

IUPACethyl benzoate
SMILESCCOC(=O)c1ccccc1
InChIInChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyMTZQAGJQAFMTAQ-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.86
Rot. Bonds2

About ethyl benzoate

ethyl benzoate (PubChem CID 7165) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is ethyl benzoate.

Molecular Properties

Compound Nameethyl benzoate
PubChem CID7165
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Nameethyl benzoate
SMILESCCOC(=O)c1ccccc1
InChIInChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyMTZQAGJQAFMTAQ-UHFFFAOYSA-N
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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 ethyl benzoate?
The IUPAC name of ethyl benzoate (CID 7165) is ethyl benzoate.
What is the SMILES notation for ethyl benzoate?
The canonical SMILES for ethyl benzoate is CCOC(=O)c1ccccc1.
What is the InChIKey of ethyl benzoate?
The InChIKey is MTZQAGJQAFMTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of ethyl benzoate?
ethyl benzoate has a molecular weight of 150.18 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl benzoate is sourced from PubChem (CID 7165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).