Poly(oxy-1,2-ethanediyl), alpha-((1,1,3,3-tetramethylbutyl)phenyl)-omega-hydroxy-, potassium salt (1:1)

HCID 24775

Notes Reactions

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Basic information

CAS: 2315-61-9
Standard SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1
InChIKey: LBCZOTMMGHGTPH-UHFFFAOYSA-N
Molecular formula: C18H30O3
Average molar mass: 294.4 g/mol
Monoisotopic mass: 294.21949482

Names & identifiers

Preferred name: Poly(oxy-1,2-ethanediyl), alpha-((1,1,3,3-tetramethylbutyl)phenyl)-omega-hydroxy-, potassium salt (1:1)
IUPAC: 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanol
English name: 5-[4-(tert-Octyl)phenoxy]-3-oxapentane-1-ol
Molecular formula: C18H30O3
Molecular weight: 294.43

Names & synonyms

2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanol68310-57-62-(2-(4-(2,4,4-Trimethylpentan-2-yl)phenoxy)ethoxy)ethanol2-{2-[4-(2,4,4-TRIMETHYLPENTAN-2-YL)PHENOXY]ETHOXY}ETHANOLRefChem:865000621-341-7Poly(oxy-1,2-ethanediyl), .alpha.-[(1,1,3,3-tetramethylbutyl)phenyl]-.omega.-hydroxy-, potassium salt (1:1)2315-61-94-tert-Octylphenol DiethoxylateOctoxynol-22-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL2-(2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy)ethanol

Show more names

4-tert-Octylphenol 2EO4-tert-Octylphenol diethoxylate solution2-[2-(4-tert-Octylphenoxy)ethoxy]ethanol5-(4-tert-Octylphenoxy)-3-oxapentane-1-olC15712802 4-iso-Octylphenol-di-ethoxylate5-[4-(tert-Octyl)phenoxy]-3-oxapentane-1-ol4-tert-Octylphenol diethoxylate in methanol4-tert-Octylphenol diethoxylate in isooctane4-tert-Octylphenol diethoxylate solution4-tert-Octylphenol-di-ethoxylate 1 μg/ml Acetone

2-[2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy]ethanolEthanol, 2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]-P801HF8Z9A4-iso-Octylphenol-di-ethoxylateEthanol, 2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)-2-{2-[4-(2,4,4-Trimethylpentan-2-yl)phenoxy]ethoxy}ethan-1-ol2-(2-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)ethoxy)ethanolOP2EO

Database identifiers

CAS: 2315-61-9、68310-57-6、9036-19-5
PubChem CID: 24775
DTXSID: DTXSID3075044
ChEMBL: CHEMBL1236356
UNII: P801HF8Z9A
EC Number: 621-341-7
Nikkaji: J143.885I

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 9
Heavy atoms: 21
Formal charge: 0
Complexity: 273

Experimental & physicochemical properties

Chemical ClassesWaste-water effluent contaminant

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 132 °C · 132 °C
Boiling point: 402.6 · 402.6±35.0 °C(Predicted)
Density: 0.982 · 0.982±0.06 g/cm3(Predicted)
Flash point: -17 ℃ · -17℃
storage temp.: -20 °C · -20°C
solubility: Ethanol: Soluble
form: Oil to Low-Melting Solid
pka: 14.36 · 14.36±0.10(Predicted)
color: Colourless to Off-White
Major Application: environmental
InChI: 1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3
InChIKey: LBCZOTMMGHGTPH-UHFFFAOYSA-N
SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1
Substances of Very High Concern (SVHC) Candidate List: 2 · 2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethanol (2315-61-9)
FDA UNII: 801 HF8Z9A · P801HF8Z9A
EPA Substance Registry System: 2 · 2-[2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy]ethanol (2315-61-9)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H319-H336-H412
Precautionary statements: 210 · P210-P261-P273-P305+P351+P338
target organs: Central nervous system
PPE: Eyeshields, Faceshields, Gloves
Hazard Codes: F,Xi
Risk Statements: 11 · 11-36-52/53-66-67
Safety Statements: 16 · 16-26-61-9
RIDADR: 1090 · UN1090 - class 3 - PG 2 - Acetone, solution
WGK Germany: 1 · 1
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 Eye · Aquatic Chronic 3Eye Irrit. 2Flam. Liq. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P264, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Hazard Traits - Endocrine Toxicity

FRI - indicates a polymeric substance containing no free-radical initiator in its Inventory name but is considered to cover the designated polymer made with any free-radical initiator regardless of the amount used.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Toxicology

USGS Health-Based Screening Levels for Evaluating Water-Quality · 5 items

4-tert-Octylphenol diethoxylate

Waste-water effluent contaminant

600

Applies to alkylphenol ethoxylates and their metabolites; this compound is an alkylphenol ethoxylate

Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

Safety data

PPE: Eyeshields, Faceshields, Gloves
wgk: 1
ridadr: UN1090 - class 3 - PG 2 - Acetone, solution
risk_code: 11-36-52/53-66-67
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xi
safety_code: 16-26-61-9
Storage Class: 3 - Flammable liquids
target organs: Central nervous system
Hazard statements: H225-H319-H336-H412
Hazard Classifications: Aquatic Chronic 3Eye Irrit. 2Flam. Liq. 2STOT SE 3
Precautionary statements: P210-P261-P273-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPoly(oxy-1,2-ethanediyl), .alpha.-[(1,1,3,3-tetramethylbutyl)phenyl]-.omega.-hydroxy-, potassium salt (1:1): INACTIVE

Applications · 1 item

Uses2-[2-[4-(1,1,3,3-tetraMethylbutyl)phenoxy]ethoxy]-Ethanol is a common enironmental pollutant showing weak estrogenic effects. Has been shown to cause harm to the male reproductive system of vertebrates in particular among aquatic species where gonadal intersex , altered sex ratios, and reduced gonad size has been observed.