Benzyl propionate

C10H12O2 — CID 31219

IUPACbenzyl propanoate
SMILESCCC(=O)OCC1=CC=CC=C1
InChIInChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyVHOMAPWVLKRQAZ-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.40
Rot. Bonds4

About Benzyl propionate

Benzyl propionate (PubChem CID 31219) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is benzyl propanoate.

Molecular Properties

Compound NameBenzyl propionate
PubChem CID31219
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Namebenzyl propanoate
SMILESCCC(=O)OCC1=CC=CC=C1
InChIInChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyVHOMAPWVLKRQAZ-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity137

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl acetate
CID 8785
Benzyl Cinnamate
CID 5273469
Methyl Benzoate
CID 7150
Butyl Benzoate
CID 8698
Cinnamyl Acetate
CID 5282110
2-Phenylethyl propionate
CID 31225
Hexyl benzoate
CID 23235
Dibenzyl ether
CID 7657
Allyl phenylacetate
CID 15717
2-Phenylethyl Acetate
CID 7654
Propyl Benzoate
CID 16846
Phenethyl butyrate
CID 7658

Frequently Asked Questions

What is the IUPAC name of Benzyl propionate?
The IUPAC name of Benzyl propionate (CID 31219) is benzyl propanoate.
What is the SMILES notation for Benzyl propionate?
The canonical SMILES for Benzyl propionate is CCC(=O)OCC1=CC=CC=C1.
What is the InChIKey of Benzyl propionate?
The InChIKey is VHOMAPWVLKRQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of Benzyl propionate?
Benzyl propionate has a molecular weight of 164.20 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl propionate is sourced from PubChem (CID 31219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).