Pentamethylphenol
Basic information
- CAS
2819-86-5- Standard SMILES
Cc1c(C)c(C)c(O)c(C)c1C- InChIKey
WALBTDFSFTVXII-UHFFFAOYSA-N- Molecular formula
- C11H16O
- Average molar mass
- 164.24 g/mol
- Monoisotopic mass
- 164.12011513
Names & identifiers
- Preferred name
- Pentamethylphenol
- IUPAC
- 2,3,4,5,6-pentamethylphenol
- English name
- pentamethylphenol
- Molecular formula
- C11H16O
- Molecular weight
- 164.24
Names & synonyms
PENTAMETHYLPHENOL2819-86-5Phenol, pentamethyl-2,3,4,5,6-pentamethylphenolPhenol, 2,3,4,5,6-pentamethyl-HSDB 5900TP4085FL43EINECS 220-580-0NSC 46449NSC-46449PENTAMETHYLPHENOL [HSDB]DTXSID8062654
Show more names
Phenol, pentamethylRefChem:8598542,3,4,5,6PentamethylphenolDTXCID1037779Phenol, 2,3,4,5,6pentamethyl220-580-0UNII-TP4085FL43NSC46449
Database identifiers
- CAS
2819-86-5- PubChem CID
- 17783
- DTXSID
DTXSID8062654- UNII
- TP4085FL43
- EC Number
- 220-580-0
- Nikkaji
- J135.684D
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 139
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Phenols
SolubilityInsoluble in water; soluble in ethanol
Boiling Point267 °C
Melting Point128 °C
Vapor Pressure0.00214 [mmHg]
Physicochemical properties
- Melting point
- 128 °C · 128°C
- Boiling point
- 248.86 °C · 248.86°C (estimate)
- Density
- 0.959 · 0.9590 (estimate)
- refractive index
- 1.5052 · 1.5052 (estimate)
- pka
- 11.21 · 11.21±0.33(Predicted)
- FDA UNII
- 4085 FL43 · TP4085FL43
- EPA Substance Registry System
- Phenol, pentamethyl- (2819-86-5)
- Symbol(GHS)
- 7 · GHS07
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, 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 InformationPhenol, pentamethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; Can cause mild irritation to severe tissue destruction; May cause injury to eyes; [MSDSonline]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety & protection
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
Chemistry & industry
Uses & manufacturing
UsesNo known current commercial production in the US; [HSDB]
U.S. Production
(1977) AT LEAST 4.54X10+8 G
(1981) NO EVIDENCE OF COMMERCIAL PRODN IN U.S.
Methods of ManufacturingPROBABLY BY REACTION OF 2,6-DIMETHYLPHENOL WITH A METHYL HALIDE IN THE PRESENCE OF A CATALYST FOLLOWED BY SEPN OF ISOMERS
General Manufacturing Information
Phenol, 2,3,4,5,6-pentamethyl-: ACTIVE
NO EVIDENCE OF CURRENT COMMERCIAL PRODUCTION IN U.S.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
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Compound notes
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