Basic information
- CAS
1806-26-4- Standard SMILES
CCCCCCCCc1ccc(O)cc1- InChIKey
NTDQQZYCCIDJRK-UHFFFAOYSA-N- Molecular formula
- C14H22O
- Average molar mass
- 206.32 g/mol
- Monoisotopic mass
- 206.16706532
Overview
4-octylphenol is a member of the class of phenols that is phenol which is substituted at the para- position by an octyl group. It has a role as a metabolite, a surfactant and a xenoestrogen.
Names & identifiers
- Preferred name
- 4-n-Octylphenol
- IUPAC
- 4-octylphenol
- English name
- 4-N-OCTYLPHENOL
- Molecular formula
- C14H22O
- Molecular weight
- 206.32
Names & synonyms
4-OCTYLPHENOL1806-26-44-n-OctylphenolPhenol, 4-octyl-p-OctylphenolPhenol, p-octyl-1-(p-Hydroxyphenyl)octaneDTXSID90223127DF2B8LH3PDTXCID902312CHEBI:34432RefChem:100248
Show more names
OCTYLPHENOLS4-n-OctyL4-octyl-phenoP-N-OCTYL PHENOL4-Octylphenol,99%4-Octylphenol (Standard)
217-302-5para-OctylphenolMFCD00036134MLS001055340NCGC00090986-03SMR0006779394-tert-Octylphenol; NSC 5427; NSC 7248;p-t-Octylphenol; p-tert-OctylphenolHSDB 5857
Database identifiers
- CAS
1806-26-4、71902-25-5- PubChem CID
- 15730
- DTXSID
DTXSID9022312- ChEMBL
CHEMBL195437- ChEBI
CHEBI:34432- UNII
- 7DF2B8LH3P
- EC Number
- 217-302-5
- Nikkaji
- J127.127J
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 136
Experimental & physicochemical properties
Chemical Classes
Other Classes -> Phenols
Semi-Volatile Organic Compound (SVOC) and(or) Waste-water effluent contaminant
Density0.96 g/cm³
SolubilitySolubility in water: none
Flash Point
113 °C
113 °C c.c.
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point280 °C
Decomposition...HEAT IS SAID TO DECOMPOSE /OCTYL PHENOLS/...WITH THE RELEASE OF DANGEROUS FUMES OF PHENOL. /OCTYL PHENOLS/
Melting Point44-45 °C
Vapor DensityRelative vapor density (air = 1): 7.1
Vapor Pressure0.000098 [mmHg]
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 11.1% (62 of 558) of reports.
Danger
H314 (81%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 558 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
Hazard information
Regulatory InformationChemical: Phenol, 4-octyl-
Other Safety InformationIMAP assessments - Octylphenols: Human health tier II assessment
Fire HazardsCombustible. Gives off irritating or toxic fumes (or gases) in a fire.
Hazards Summary
Caused somnolence and diarrhea in lethal-dose feeding studies of rats; Reproductive effects include developmental abnormalities of the urogenital tract; [RTECS] Low ingestion toxicity; Emergency treatment for detergents and soaps; [HSDB] A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; [ICSC] A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis; [MSDSonline]
UN ClassificationUN Hazard Class: 8; UN Pack Group: II
Chemical DangersDecomposes on burning. This produces toxic fumes. Reacts with reducing agents.
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationNon-steroidal compounds with estrogenic activity.
Uses & manufacturing
Uses
Used to make nonionic surfactants, resins, fungicides, bactericides, dyestuffs, adhesives, and rubber chemicals; Also used in plasticizers and antioxidants and as a fuel oil stabilizer; [HSDB]
Petroleum Production and Refining [Category: Industry]
MFR OF NONIONIC SURFACTANTS; PLASTICIZERS; ANTIOXIDANTS; FUEL OIL STABILIZER; INTERMEDIATE FOR RESINS, FUNGICIDES, BACTERICIDES, DYESTUFFS, ADHESIVES, RUBBER CHEMICALS /OCTYL PHENOL ISOMERS/
CHEM INT FOR ETHOXYLATED NONIONIC SURFACTANT
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
(1977) AT LEAST 4.54X10+8 GRAMS
(1981) No Data
Methods of Manufacturing
CATALYTIC ALKYLATION OF PHENOL WITH OLEFINS. /P-TERT-ISOMER/
PROBABLY BY REACTION OF 1-OCTENE WITH PHENOL FOLLOWED BY VACUUM DISTILLATION TO ISOLATE PRODUCT
Formulations/PreparationsAVAILABLE COMMERCIALLY AS A LIQUID. /OCTYL PHENOL ISOMERS/
General Manufacturing InformationPhenol, 4-octyl-: ACTIVE
Applications
Related reactions
9 records
Compound notes
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