4-Pentylbenzoic acid

• CAS: 26311-45-5
• Catalog Number: ACM26311455
• Category: Organic & Printed Electronics
• Molecular Weight: 192.25
• Molecular Formula: C12H16O2
• Synonyms: Para-Pentylbenzoic Acid
• IUPAC Name: 4-pentylbenzoic acid
• Canonical SMILES: CCCCCC1=CC=C(C=C1)C(=O)O
• InChI: InChI=1S/C12H16O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
• InChI Key: CWYNKKGQJYAHQG-UHFFFAOYSA-N
• Boiling Point: 261 ºC
• Melting Point: 85-90 ºC
• Density: 1.043 g/ml
• Appearance: White crystalline powder
• Complexity: 169
• Covalently-Bonded Unit Count: 1
• EC Number: 247-607-9
• Exact Mass: 192.11503g/mol
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Heavy Atom Count: 14
• Monoisotopic Mass: 192.11503g/mol
• NSC Number: 169024
• Rotatable Bond Count: 5
• UNII: ET3KL92DDG
• XLogP3: 4.5

Custom Q&A

What is the molecular formula of 4-Pentylbenzoic acid?

The molecular formula of 4-Pentylbenzoic acid is C12H16O2.

What is the molecular weight of 4-Pentylbenzoic acid?

The molecular weight of 4-Pentylbenzoic acid is 192.25 g/mol.

What is the IUPAC name of 4-Pentylbenzoic acid?

The IUPAC name of 4-Pentylbenzoic acid is 4-pentylbenzoic acid.

What is the InChI of 4-Pentylbenzoic acid?

The InChI of 4-Pentylbenzoic acid is InChI=1S/C12H16O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3,(H,13,14).

What is the InChIKey of 4-Pentylbenzoic acid?

The InChIKey of 4-Pentylbenzoic acid is CWYNKKGQJYAHQG-UHFFFAOYSA-N.

What is the canonical SMILES of 4-Pentylbenzoic acid?

The canonical SMILES of 4-Pentylbenzoic acid is CCCCCC1=CC=C(C=C1)C(=O)O.

What is the CAS number of 4-Pentylbenzoic acid?

The CAS number of 4-Pentylbenzoic acid is 26311-45-5.

What is the European Community (EC) number of 4-Pentylbenzoic acid?

The European Community (EC) number of 4-Pentylbenzoic acid is 247-607-9.

What is the UNII of 4-Pentylbenzoic acid?

The UNII of 4-Pentylbenzoic acid is ET3KL92DDG.

Is 4-Pentylbenzoic acid a canonicalized compound?

Yes, 4-Pentylbenzoic acid is a canonicalized compound.