methyl benzoate

C8H8O2 — CID 7150

IUPACmethyl benzoate
SMILESCOC(=O)c1ccccc1
InChIInChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyQPJVMBTYPHYUOC-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.47
Rot. Bonds1

About methyl benzoate

methyl benzoate (PubChem CID 7150) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is methyl benzoate.

Molecular Properties

Compound Namemethyl benzoate
PubChem CID7150
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Namemethyl benzoate
SMILESCOC(=O)c1ccccc1
InChIInChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyQPJVMBTYPHYUOC-UHFFFAOYSA-N
XLogP1.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.47
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
Benzyl acetate
CID 8785
Sodium Benzoate
CID 517055
Butylphthalide
CID 61361
Dimethyl Phthalate
CID 8554
Diisobutyl phthalate
CID 6782
Phthalic Anhydride
CID 6811
di-N-Octyl Phthalate
CID 8346

Frequently Asked Questions

What is the IUPAC name of methyl benzoate?
The IUPAC name of methyl benzoate (CID 7150) is methyl benzoate.
What is the SMILES notation for methyl benzoate?
The canonical SMILES for methyl benzoate is COC(=O)c1ccccc1.
What is the InChIKey of methyl benzoate?
The InChIKey is QPJVMBTYPHYUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of methyl benzoate?
methyl benzoate has a molecular weight of 136.15 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzoate is sourced from PubChem (CID 7150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).