5-TERT-BUTYL-2-METHYLPHENOL
- Iupac Name：5-tert-butyl-2-methylphenol
- CAS No.: 5781-02-2
- Molecular Weight：164.248
- Modify Date.: 2023-02-10 13:21
1. Names and Identifiers
- 1.1 Name
- 5-TERT-BUTYL-2-METHYLPHENOL
- 1.2 Synonyms
227-306-9 2-Methyl-5-(2-methyl-2-propanyl)phenol 2-Methyl-5-tert-butylphenol 5-(1,1-Dimethylethyl)-2-methylphenol 5-tert-Butyl-2-cresol 5-TERT-BUTYL-2-METHYLPHENOL 5-tert-butyl-o-cresol MFCD02667430 o-Cresol, 5-tert-butyl- Phenol, 5-(1,1-dimethylethyl)-2-methyl-
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- 1.3 CAS No.
- 5781-02-2
- 1.4 CID
- 79845
- 1.5 EINECS(EC#)
- 227-306-9
- 1.6 Molecular Formula
- C11H16O (isomer)
- 1.7 Inchi
- InChI=1S/C11H16O/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7,12H,1-4H3
- 1.8 InChIkey
- FLSBACIXSFRPLT-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC1=C(C=C(C=C1)C(C)(C)C)O
- 1.10 Isomers Smiles
- CC1=C(C=C(C=C1)C(C)(C)C)O
2. Properties
- 2.1 Density
- 0.961
- 2.1 Boiling point
- 247.7°Cat760mmHg
- 2.1 Refractive index
- 1.513
- 2.1 Flash Point
- 111.6°C
- 2.1 PSA
- 20.23000
- 2.1 logP
- 3.63 (Predicted)
- 2.1 Solubility
- 416mg/L(25 ºC)
- 2.2 Water Solubility
- 416mg/L(25 oC)
3. Other Information
- 3.0 Manufacturing Info
- Phenol, 5-(1,1-dimethylethyl)-2-methyl-: INACTIVE
4. Computational chemical data
- Molecular Weight: 164.248g/mol
- Molecular Formula: C11H16O
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 164.120115130
- Monoisotopic Mass: 164.120115130
- Complexity: 146
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 20.2
- Heavy Atom Count: 12
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAPwAABAAAIAACAAAIAABAAAAAAAAAAAA==
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