ContaminantDB: 4-Tert-octylphenol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (8)XML

Record Information

Version

1.0

Creation Date

2014-08-12 17:18:06 UTC

Update Date

2026-03-31 17:00:58 UTC

Accession Number

CHEM002906

Identification

Common Name

4-Tert-octylphenol

Class

Small Molecule

Description

alpha-(p-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxyethylene) is used as a food additive [EAFUS] (EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]). alpha-(p-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxyethylene) belongs to the family of p-Menthane Monoterpenes. These are monoterpenes whose structure is based on the p-menthane backbone.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Food Additive
Food Toxin
Metabolite
Organic Compound
Synthetic Compound

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
4-t-Octylphenol	Kegg
4-(1,1,3,3-Tetramethylbutyl)phenol	Kegg
p-(1,1,3,3-Tetramethylbutyl)-phenol	MeSH
p-Tert-octylphenol	MeSH
4-Tertiary-octylphenol	MeSH
4-(1,1,3,3-Tetramethylbutyl)phenol (acd/name 4.0)	HMDB
Octylphenol PT	HMDB
P-(1',1',3', 3'-Tetramethylbutyl)phenol	HMDB
P-(1',1',3',3'-Tetramethylbutyl)phenol	HMDB
P-(1,1,3,3-Tetramethylbutyl)phenol	HMDB
P-(Tert-octyl)-phenol	HMDB
P-Octylphenol	HMDB
P-Terc.oktylfenol	HMDB
Para-tert-octylphenol	HMDB
Tert-octylphenol, flaked	HMDB
alpha-(p-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxyethylene)	HMDB
a-(p-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxyethylene)	Generator
Α-(p-(1,1,3,3-tetramethylbutyl)phenyl)-omega-hydroxypoly(oxyethylene)	Generator

Chemical Formula

C₁₄H₂₂O

Average Molecular Mass

206.324 g/mol

Monoisotopic Mass

206.167 g/mol

CAS Registry Number

140-66-9

IUPAC Name

4-(2,4,4-trimethylpentan-2-yl)phenol

Traditional Name

4-tert-octylphenol

SMILES

CC(C)(C)CC(C)(C)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3

InChI Key

ISAVYTVYFVQUDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

alkylbenzene (CHEBI:34445 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cell junction
Extracellular
Membrane
Microsome
Mitochondrion
Peroxisome

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Apoptosis	Not Available	map04210
Cell cycle	Not Available	map04110
Tetracyclines	Not Available	Not Available
Quinolones	Not Available	Not Available
Ovarian Steroidogenesis	Not Available	Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	84.5°C
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	5.29	ALOGPS
logP	4.69	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.93 m³·mol⁻¹	ChemAxon
Polarizability	24.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2900000000-f92b122dd7da7c354da1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-2190000000-c49bfd01ea946c72fc2e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0a4i-0090000000-587e608db055a05c750e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-000i-0920000000-1f2e6c1d05a0843dc24b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-0190000000-fbc10fa8cd95636b2531	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0a4i-0190000000-74392b748884c07a591e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0a4r-0590000000-ea4d2f89515c6b8f33a5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0a4i-0090000000-1fce8ff30d97c03b6153	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0a4i-0090000000-706d0172f177e3fa5688	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0190000000-312caab5fa71d0dbc4ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1590000000-554843e16a1b867f1463	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052s-5900000000-e546135869e4f5ba7231	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-b410576bf25ec1ab460f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-1705cc32a155c97241fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abi-4930000000-b11aff47964eb8485919	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-2d8ac504a1490d38e7ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-2d8ac504a1490d38e7ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-060c-3910000000-0423436ad62e98639d58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9560000000-47c322d85e30da643e43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-9100000000-935fbc45521bfac08de2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9400000000-41a41008b3769ca9c915	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000i-3900000000-e0acd3551aaaeb8bc0a2	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0013825

FooDB ID

FDB010381

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

27L

Wikipedia Link

Not Available

Chemspider ID

8483

ChEBI ID

Not Available

PubChem Compound ID

8814

Kegg Compound ID

C14205

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. EAFUS: Everything Added to Food in the United States.

4-Tert-octylphenol (CHEM002906)

Structure for CHEM002906: 4-Tert-octylphenol