pentyl benzoate

C12H16O2 — CID 16296

IUPACpentyl benzoate
SMILESCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyQKNZNUNCDJZTCH-UHFFFAOYSA-N
MW192.26 g/mol
LogP3.03
Rot. Bonds5

About pentyl benzoate

pentyl benzoate (PubChem CID 16296) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is pentyl benzoate.

Molecular Properties

Compound Namepentyl benzoate
PubChem CID16296
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namepentyl benzoate
SMILESCCCCCOC(=O)c1ccccc1
InChIInChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyQKNZNUNCDJZTCH-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 53.03
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

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
Diisobutyl phthalate
CID 6782
Phthalic Anhydride
CID 6811
Methyl Benzoate
CID 7150

Frequently Asked Questions

What is the IUPAC name of pentyl benzoate?
The IUPAC name of pentyl benzoate (CID 16296) is pentyl benzoate.
What is the SMILES notation for pentyl benzoate?
The canonical SMILES for pentyl benzoate is CCCCCOC(=O)c1ccccc1.
What is the InChIKey of pentyl benzoate?
The InChIKey is QKNZNUNCDJZTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3.
What are the key properties of pentyl benzoate?
pentyl benzoate has a molecular weight of 192.26 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl benzoate is sourced from PubChem (CID 16296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).