4-Heptylphenol

Synonyms: 4-heptylphenol, "4-n-heptylphenol", "p-Heptylphenol", "p-Hydroxyheptylbenzene", "p-n-Heptylphenol", "Phenol, heptenylated", "p-heptyl phenol", "4-Heptyl-phenol", "4-heptyl-pheno", "para-n-heptylphenol".

Source: 4-Heptylphenol is used as a polymer intermediate and in lubricants.

Identifiers:

IUPAC Name: 4-heptylphenol
CAS Number: 1987-50-4
PubChem ID: 16143
InChiKey: KNDDEFBFJLKPFE-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCC1=CC=C(C=C1)O

Structural Properties:

Molecular Formula: C₁₃H₂₀O
Molecular Weight: 192.3

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 1
Number of atoms different from hydrogen: 14

Downloads

2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

Search Similar molecules

Evidence Supporting This Chemical as an Emerging Contaminant

Liu, D., Liu, J., Guo, M., Xu, H., Zhang, S., Shi, L.,& Yao, C. (2016). Occurrence, distribution, and risk assessment of alkylphenols, bisphenol A, and tetrabromobisphenol A in surface water, suspended particulate matter, and sediment in Taihu Lake and its tributaries. Marine Pollution Bulletin 112, 142?150.

External Links

PubChem

PubMed (general search)

PubMed (search as emerging contaminant)

2D-structure

3D-structure