4-tert-Octylphenol - CAS 140-66-9

Technical Data

IUPAC Name:	4-(2,4,4-trimethylpentan-2-yl)phenol
Description:	4-tert-Octylphenol (CAS# 140-66-9) is a contaminant of emerging concern (CECs).
Molecular Weight:	206.32
Molecular Formula:	C14H22O
Canonical SMILES:	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O
InChI:	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
Boiling Point:	175 ℃ (30 mmHg)
Melting Point:	79-82ºC
Flash Point:	148.3ºC
Density:	0.935 g/cm³
Solubility:	In water, 5.113 mg/L at 25 °C (est)
Appearance:	White powder
Storage:	Inert atmosphere, Room Temperature
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00002368
LogP:	4.10600
Refractive Index:	1.5135 (20ºC)
Stability:	Stable. Incompatible with strong oxidizing agents, strong bases.
Vapor Pressure:	0.00025mmHg at 25°C

GHS Hazard Statement:	H315: Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P273, P280, P302+P352, P305+P351+P338, P310, P321, P332+P313, P362, P391, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
AU-2021102623-A4	Method for rapidly screening substances of very high concern (svhcs) in surface water and soil	20210528
CN-113072429-A	Continuous production process and device for p-tert-octyl phenol	20210331
CN-112858525-A	Method for extracting and detecting harmful substance residues of aquatic products by applying eutectic solvent	20210304
CN-113024750-A	Preparation method of phosphorus-modified polymerized rosin phenolic resin under alkaline catalysis	20210223
CN-112755886-A	A chemical industry reation kettle premixing device for preparing to special octyl phenol	20210119

PMID	Publication Date	Title	Journal
33049310	20210401	Evaluation of a multiplexed, multispecies nuclear receptor assay for chemical hazard assessment	Toxicology in vitro : an international journal published in association with BIBRA
33352258	20210301	In vitro screening for chemical inhibition of the iodide recycling enzyme, iodotyrosine deiodinase	Toxicology in vitro : an international journal published in association with BIBRA
31127318	20191201	Insights into the activation mechanism of human estrogen-related receptor γ by environmental endocrine disruptors	Cellular and molecular life sciences : CMLS
30487447	20181128	Metabolomics Reveals Metabolic Changes Caused by Low-Dose 4-Tert-Octylphenol in Mice Liver	International journal of environmental research and public health
29783106	20180930	Prediction of the combined effects of multiple estrogenic chemicals on MCF-7 human breast cancer cells and a preliminary molecular exploration of the estrogenic proliferative effects and related gene expression	Ecotoxicology and environmental safety

Complexity:	192
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	206.167065321
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	206.167065321
Rotatable Bond Count:	3
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5