Basic information
- CAS
4892-31-3- Standard SMILES
Cc1cc(O)cc(C(C)(C)C)c1- InChIKey
JOISCPZYGOECQA-UHFFFAOYSA-N- Molecular formula
- C11H16O
- Average molar mass
- 164.24 g/mol
- Monoisotopic mass
- 164.12011513
Names & identifiers
- Preferred name
- 3-Tert-butyl-5-methylphenol
- IUPAC
- 3-tert-butyl-5-methylphenol
- English name
- 5-tert-butyl-m-cresol
- Molecular formula
- C11H16O
- Molecular weight
- 164.24
Names & synonyms
3-tert-butyl-5-methylphenol4892-31-35-tert-Butyl-m-cresol3-methyl-5-tert-butyl-phenolRVG6AEG5R8EINECS 225-514-4Phenol, 3-(1,1-dimethylethyl)-5-methyl-5-t-butyl-3-cresolUNII-RVG6AEG5R83-tert-butyl-5-methyl-phenolSCHEMBL3359223SCHEMBL9006900
Show more names
3-(1,1-Dimethylethyl)-5-methylphenolXylometazoline Hydrochloride Impurity 12
SCHEMBL92766063-(Tert-butyl)-5-methylphenolSCHEMBL27854953DTXSID40197640MFCD00020127AKOS025149601MB00289DB-357202
Database identifiers
- CAS
4892-31-3- PubChem CID
- 78604
- DTXSID
DTXSID40197640- UNII
- RVG6AEG5R8
- EC Number
- 225-514-4
- Nikkaji
- J262.517B
Properties
Computed structural properties
- XLogP
- 3.7
- 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
- Melting point
- 47 °C · 47 °C
- Boiling point
- 127 °C · 127 °C(Press: 11 Torr)
- Density
- 0.961 · 0.961±0.06 g/cm3(Predicted)
- pka
- 10.2 · 10.20±0.10(Predicted)
- FDA UNII
- 6 AEG5R8 · RVG6AEG5R8
- Symbol(GHS)
- 5 · GHS05,GHS09
- Signal word
- Danger
- Hazard statements
- 314 · H314-H411
- Precautionary statements
- 260 · P260-P280-P301+P330+P331
- HS Code
- 2907199090 · 2907199090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2907199090
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS09
- Hazard statements
- H314-H411
- Precautionary statements
- P260-P280-P301+P330+P331
Chemistry & industry
Suppliers6 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
杭州迈世腾药物科技有限公司0571-82896630 18969958410 · [email protected]
威海怀信生物科技有限公司15662379806 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
Related reactions
1 records
Compound notes
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