Basic information
- CAS
2416-94-6- Standard SMILES
Cc1ccc(C)c(O)c1C- InChIKey
QQOMQLYQAXGHSU-UHFFFAOYSA-N- Molecular formula
- C9H12O
- Average molar mass
- 136.19 g/mol
- Monoisotopic mass
- 136.088815
Names & identifiers
- Preferred name
- 2,3,6-Trimethylphenol
- IUPAC
- 2,3,6-trimethylphenol
- English name
- 2,3,6-Trimethylphenol
- Molecular formula
- C9H12O
- Molecular weight
- 136.19
Names & synonyms
2,3,6-TRIMETHYLPHENOL2416-94-63-HydroxypseudocumenePhenol, 2,3,6-trimethyl-1-Hydroxy-2,3,6-trimethylbenzeneDTXSID6022187HSDB 5876UNII-05WKL2L5LJEINECS 219-330-305WKL2L5LJNSC 91509NSC-91509
Show more names
2,3,6-TrimethylpenolPhenol,2,3,6-trimethyl-FEMA 39632,3,6-trimethylTrimethylphenol,95%2,3,6-Trimethy/pheno2,3,6-trimethyl-phenoIbrutinib Impurity 151
DTXCID602187FEMA NO. 3963EC 219-330-32,3,6-TRIMETHYLPHENOL [FHFI]2,3,6-TRIMETHYLPHENOL [HSDB]3HydroxypseudocumeneRefChem:81455Phenol, 2,3,6trimethyl
Database identifiers
- CAS
2416-94-6- PubChem CID
- 17016
- DTXSID
DTXSID6022187- ChEMBL
CHEMBL3182738- ChEBI
CHEBI:169180- UNII
- 05WKL2L5LJ
- EC Number
- 219-330-3
- Nikkaji
- J116.743J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 111
Physicochemical properties
- Melting point
- 59 · 59-62 °C(lit.)
- Boiling point
- 215 °C · 215°C
- Density
- 0.94 · 0.940
- refractive index
- 1.5115 · 1.5115 (estimate)
- FEMA
- 3963 · 3963 | 2,3,6-TRIMETHYLPHENOL
- FLAVIS Number
- 4.085 · 04.085 | 2,3,6-Trimethylphenol
- Flash point
- 100 · 100
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- 0.1 g/mL, · methanol: 0.1 g/mL, clear
- pka
- 10.77 · 10.77±0.15(Predicted)
- form
- powder to crystal
- color
- White to Orange to Green
- Odor
- char. antiseptic odor
- Water Solubility
- 1.42 g/L · 1.42g/L at 25℃
- JECFA Number
- 737 · 737
- Henry's Law Constant
- 2.5 · 2.5×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3
- InChIKey
- QQOMQLYQAXGHSU-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C)c(O)c1C
- LogP
- 2.8 · 2.80
- CAS DataBase Reference
- 2416 · 2416-94-6(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 2 · 2,3,6-TRIMETHYLPHENOL
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 WKL2L5LJ · 05WKL2L5LJ
- NIST Chemistry Reference
- 2 · Phenol, 2,3,6-trimethyl-(2416-94-6)
- EPA Substance Registry System
- 2 · 2,3,6-Trimethylphenol (2416-94-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 5 · NA.05
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 315 · H315-H317-H318-H314
- Precautionary statements
- 260 h-P301+P330+P331-P303+P361+P353-P501a-P260-P264-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501-P280-P305+P351+P338 · P260h-P301+P330+P331-P303+P361+P353-P501a-P260-P264-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501-P280-P305+P351+P338
- Hazard Codes
- C,Xi
- Risk Statements
- 37 · 37/38-41-36/37/38-34-43-38
- Safety Statements
- 26 · 26-39-24/25-45-36/37/39-36/37
- RIDADR
- 2430 · UN 2430 8/PG 3
- WGK Germany
- 1 · 1
- TSCA
- TSCA listed
- HS Code
- 2907.19 · 2907.19.2000
- HazardClass
- 8 · 8
- PackingGroup
- III
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Irrit. 2Skin Sens. 1
- Hazardous Substances Data
- 2416 · 2416-94-6(Hazardous Substances Data)
- REACH Registrations
- Active
Safety & regulation
Safety data
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 2430 8/PG 3
- hs_code
- 2907.19.2000
- risk_code
- 37/38-41-36/37/38-34-43-38
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- hazard_code
- C,Xi
- safety_code
- 26-39-24/25-45-36/37/39-36/37
- hazard_class
- 8
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H315-H317-H318-H314
- REACH Registrations
- Active
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2Skin Sens. 1
- Precautionary statements
- P260h-P301+P330+P331-P303+P361+P353-P501a-P260-P264-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501-P280-P305+P351+P338
- Hazardous Substances Data
- 2416-94-6(Hazardous Substances Data)
Chemistry & industry
Applications
Uses2,3,6-Trimethylphenol is used as intermediate for synthetic vitamin E. It is used for manufacturing 2, 3, 5-Trimethylhydroquinone. It is used as intermediate for antioxidants and plastics. It is used as a comonomer for the modification of polyphenylene oxide resins.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
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Additional notes
DefinitionChEBI: 2,3,6-Trimethylphenol is a hydroxytoluene.
Related reactions
51 records
Compound notes
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