4-Heptylphenol

Base Information

• Chemical Name: 4-Heptylphenol
• CAS No.: 1987-50-4
• Molecular Formula: C13H20O
• Molecular Weight: 192.301
• Hs Code.: 29071990
• European Community (EC) Number: 276-743-1,217-862-0
• UNII: I743Z35DVB
• DSSTox Substance ID: DTXSID2037714
• Nikkaji Number: J141.393G
• Wikidata: Q27094802
• Metabolomics Workbench ID: 148423
• ChEMBL ID: CHEMBL149752
• Mol file: 1987-50-4.mol

Synonyms:4-HEPTYLPHENOL;4-n-Heptylphenol;1987-50-4;Phenol, 4-heptyl-;p-Heptylphenol;p-Hydroxyheptylbenzene;HEPTANYL-P-PHENOL;72624-02-3;UNII-I743Z35DVB;I743Z35DVB;DTXSID2037714;CHEBI:34438;EINECS 217-862-0;EINECS 276-743-1;EC 276-743-1;p-n-Heptylphenol;4-(Hept-1-yl)phenol;p-heptyl phenol;4-Heptyl-phenol;4-Heptylphenol #;PHENOL, P-HEPTYL-;4-Heptylphenol, AldrichCPR;BIDD:ER0405;SCHEMBL184174;CHEMBL149752;DTXCID209036;SGCUT00006;P-HYDROXY-N-HEPTYLBENZENE;to_000013;Tox21_301548;MFCD00041751;AKOS002685653;DB03941;NCGC00249614-01;NCGC00255407-01;AS-47932;CAS-1987-50-4;FT-0618580;H0615;F17029;A814024;W-107667;Q27094802

Chemical Property of 4-Heptylphenol

Chemical Property:

• Appearance/Colour: clear brown liquid after melting
• Melting Point: 26-28 °C
• Refractive Index: 1.506-1.508
• Boiling Point: 298.085 °C at 760 mmHg
• PKA: 10.16±0.15(Predicted)
• Flash Point: 160.59 °C
• PSA: 20.23000
• Density: 0.946 g/cm³
• LogP: 3.90510
• Storage Temp.: Refrigerator
• Solubility.: Acetonitrile (Slightly), Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: 11.11mg/L(25 oC)
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 192.151415257
• Heavy Atom Count: 14
• Complexity: 125

Purity/Quality:

99.9% ^*data from raw suppliers

4-Heptylphenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34-41
• Safety Statements: 45-36/37/39-26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC1=CC=C(C=C1)O
• Uses: 4-Heptylphenol exhibits estrogenic activity and has the potential to mimic the effects of natural steroid hormones relating to the disruption of the endocrine system in animals. Recently, 4-N-HEPTYLPHENOL has been found among a broad cocktail of environmental pollutants in eggs of three seabird species from remote colonies in Norway.

Technology Process of 4-Heptylphenol

There total 16 articles about 4-Heptylphenol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 90.0%

4-bromo-phenol (106-41-2) + n-heptylmagnesium bromide (13125-66-1) → p-heptylphenol (1987-50-4)

Guidance literature:

(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In tetrahydrofuran; -78 deg C, 10 min, reflux, 0.5 h;

DOI:10.1016/S0022-328X(96)06794-0

Reference yield: 65.0%

1-(4-hydroxy-phenyl)-heptan-1-ol (106379-86-6) → p-heptylphenol (1987-50-4)

Guidance literature:

With iron(III) chloride; In 1,2-dichloro-ethane; at 20 ℃; for 2h; chemoselective reaction;

DOI:10.1055/s-0031-1289857

Reference yield: 50.0%

1-heptyl-4-methoxybenzene (92368-72-4) → p-heptylphenol (1987-50-4)

Guidance literature:

With lithium; ethylenediamine; In tetrahydrofuran; at -10 ℃; for 17h;

DOI:10.1055/s-2004-815977

upstream raw materials:

1-heptyl-4-methoxybenzene

heptanal

phenol

4-heptanoylphenol

Downstream raw materials:

2-chloro-4-heptylphenol

2-nitro-4-heptylphenol

dichlorophosphoric acid-(4-heptyl-phenyl ester)

4-heptyl-2,6-dinitro-phenol