Basic information
- CAS
5781-02-2- Standard SMILES
Cc1ccc(C(C)(C)C)cc1O- InChIKey
FLSBACIXSFRPLT-UHFFFAOYSA-N- Molecular formula
- C11H16O
- Average molar mass
- 164.24 g/mol
- Monoisotopic mass
- 164.12011513
Names & identifiers
- Preferred name
- 5-tert-Butyl-o-cresol
- IUPAC
- 5-tert-butyl-2-methylphenol
- English name
- 5-TERT-BUTYL-2-METHYLPHENOL
- Molecular formula
- C11H16O
- Molecular weight
- 164.24
Names & synonyms
5-tert-butyl-2-methylphenol5-tert-Butyl-o-cresol5-tert-Butyl-2-cresolK4738MS6NDPhenol, 5-(1,1-dimethylethyl)-2-methyl-EINECS 227-306-9DTXSID40640025-(1,1-DIMETHYLETHYL)-2-METHYLPHENOLRefChem:103445DTXCID8042268227-306-95781-02-2
Show more names
5-tert-Butyl-2-methylphenol in isooctane
2-Methyl-5-tert-butylphenol5-tert-Butyl-2-methyl-phenol5-t-butyl-2-methylphenolUNII-K4738MS6NDSCHEMBL674323SCHEMBL4112873SCHEMBL43968175-(tert-butyl)-2-methylphenol
Database identifiers
- CAS
5781-02-2- PubChem CID
- 79845
- DTXSID
DTXSID4064002- UNII
- K4738MS6ND
- EC Number
- 227-306-9
- Nikkaji
- J218.044H
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 146
Physicochemical properties
- Boiling point
- 251.73 °C · 251.73°C (rough estimate)
- Density
- 0.9197 · 0.9197 (rough estimate)
- refractive index
- 1.54 · 1.5400 (estimate)
- Water Solubility
- 416 mg/L · 416mg/L(25 ºC)
- FDA UNII
- 4738 MS6ND · K4738MS6ND
- EPA Substance Registry System
- 5 · 5-tert-Butyl-o-cresol (5781-02-2)
- TSCA
- TSCA listed
Safety & regulation
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhenol, 5-(1,1-dimethylethyl)-2-methyl-: INACTIVE
Suppliers4 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
安徽合诺生物科技有限公司0555-2761852
苏州施亚生物科技有限公司17715136450 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
7 records
Compound notes
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