tert-Octylphenol
Basic information
- CAS
27193-28-8- Standard SMILES
CC(C)(C)CC(C)(C)c1ccccc1O- InChIKey
XSXWOBXNYNULJG-UHFFFAOYSA-N- Molecular formula
- C14H22O
- Average molar mass
- 206.32 g/mol
- Monoisotopic mass
- 206.16706532
Names & identifiers
- Preferred name
- tert-Octylphenol
- IUPAC
- 2-(2,4,4-trimethylpentan-2-yl)phenol
- English name
- Octylphenol
- Molecular formula
- C14H22O
- Molecular weight
- 206.32
Names & synonyms
Phenol, 2-(1,1,3,3-tetramethylbutyl)-tert-Octylphenol3884-95-527193-28-8o-tert-OctylphenolPhenol, octyl-o-(1,1,3,3-Tetramethylbutyl)phenol2-(1,1,3,3-Tetramethylbutyl)phenol(1,1,3,3-TETRAMETHYLBUTYL)PHENOLCaswell No. 613DUSAF RH-6Phenol, (1,1,3,3-tetramethylbutyl)-
Show more names
PTOPusafrh-6octyl-phenoOCTYLPHENOLPhenol,octyl-P-T-OCTYL PHENOLOCTYLPHENOLISOMERUSAF RH-6(general)SM5775000(general)P-TERT-OCTYLPHENOL
EINECS 223-420-8EINECS 248-310-7EPA Pesticide Chemical Code 064118S262P7049BDTXSID7042271TETRAMETHYLBUTYL)PHENOL, (1,1,3,3-DTXSID6027925RefChem:896609
Database identifiers
- CAS
27193-28-8、3884-95-5- PubChem CID
- 62530
- DTXSID
DTXSID7042271- ChEMBL
CHEMBL3182290- UNII
- S262P7049B
- EC Number
- 223-420-8、248-310-7
- Nikkaji
- J86.631H
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 200
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Phenols
Physicochemical properties
- Melting point
- 79 · 79-82 °C(lit.)
- Boiling point
- 175 °C30 · 175 °C30 mm Hg(lit.)
- Density
- 0.941 · 0.9410
- refractive index
- 1.5022 · 1.5022 (estimate)
- solubility
- Almost insoluble in water, soluble in alcohol and most oils, very poorly soluble in aqueous alkali
- color
- White to light pink flakes
- Odor
- faint, dry-medicinal odor
- Indirect Additives used in Food Contact Substances
- OCTYLPHENOL
- CAS DataBase Reference
- 27193 · 27193-28-8(CAS DataBase Reference)
- FDA 21 CFR
- 175.105 · 175.105
- FDA UNII
- 262 P7049B · S262P7049B
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 7% (5 of 71) of reports.
Danger
H312 (93%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 71 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Hazard information
Regulatory Information
Chemical: Phenol, 2-(1,1,3,3-tetramethylbutyl)-
Chemical: Phenol, (1,1,3,3-tetramethylbutyl)-
Phenol, (1,1,3,3-tetramethylbutyl)-: Does not have an individual approval but may be used under an appropriate group standard
Phenol, 2-(1,1,3,3-tetramethylbutyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety Information
IMAP assessments - Octylphenols: Human health tier II assessment
IMAP assessments - Octylphenols: Human health tier II assessment
Hazards SummaryIntraperitoneal LD50 (mouse) = 25 mg/kg; Causes changes in uterine weight in 3-day intermittent oral and subcutaneous studies of rats; [RTECS] See 4-(1,1,3,3-Tetramethylbutyl)phenol. See 2-tert-Butylphenol. See o-sec-Butylphenol.
Hazard Classes and Categories
Acute Tox. 4 (93%)
Skin Irrit. 2 (75%)
Skin corrosion - category 1
Skin corrosion - category 1
Chemistry & industry
Uses & manufacturing
UsesPermitted for use as an inert ingredient in non-food pesticide products; [EPA]
General Manufacturing Information
Phenol, 2-(1,1,3,3-tetramethylbutyl)-: ACTIVE
Phenol, (1,1,3,3-tetramethylbutyl)-: ACTIVE
Applications
UsesOctylphenol is in the EU produced (in 2001) at 23.000 tonnes per year. The main areas of use are as an intermediate in the production of phenol/formaldehyde resins and in the manufacture of octylphenol ethoxylates. These chemicals are used to in rubber, in pesticides and paints. Octylphenol mainly reaches the marine environment in waste waters from factories.
DescriptionOctylphenol belongs to the wider family of alkylphenols, and is used as an intermediate in the production of phenolic resins and in the manufacture of octylphenol ethoxylates. Some alkylphenols can bioaccumulate in fishes, and some of their degradation products, including octylphenol, are toxic to aquatic life.
Related reactions
3 records
Compound notes
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