Dibutyl phthalate

C₁₆H₂₂O₄ — CID 3026

About Dibutyl phthalate

Dibutyl phthalate (PubChem CID 3026) has the molecular formula C₁₆H₂₂O₄ and a molecular weight of 278.35 g/mol. Its IUPAC name is dibutyl benzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: Dibutyl phthalate
• PubChem CID: 3026
• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.35 g/mol
• Exact Mass: 278.15
• IUPAC Name: dibutyl benzene-1,2-dicarboxylate
• SMILES: CCCCOC(=O)c1ccccc1C(=O)OCCCC
• InChI: InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
• InChIKey: DOIRQSBPFJWKBE-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	278.35
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Dibutyl phthalate?

The IUPAC name of Dibutyl phthalate (CID 3026) is dibutyl benzene-1,2-dicarboxylate.

What is the SMILES notation for Dibutyl phthalate?

The canonical SMILES for Dibutyl phthalate is CCCCOC(=O)c1ccccc1C(=O)OCCCC.

What is the InChIKey of Dibutyl phthalate?

The InChIKey is DOIRQSBPFJWKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3.

What are the key properties of Dibutyl phthalate?

Dibutyl phthalate has a molecular weight of 278.35 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Dibutyl phthalate is sourced from PubChem (CID 3026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3026 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4414 — approved-drug record (CC BY-SA 4.0)

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