5-tert-Butyl-1,2,3-trimethylbenzene
Basic information
- CAS
98-23-7- Standard SMILES
Cc1cc(C(C)(C)C)cc(C)c1C- InChIKey
ZQVJKYPEIPJEIP-UHFFFAOYSA-N- Molecular formula
- C13H20
- Average molar mass
- 176.3 g/mol
- Monoisotopic mass
- 176.15650064
Names & identifiers
- Preferred name
- 5-tert-Butyl-1,2,3-trimethylbenzene
- IUPAC
- 5-tert-butyl-1,2,3-trimethylbenzene
- English name
- 5-tert-Butyl-1,2,3-trimethylbenzene
- Molecular formula
- C13H20
- Molecular weight
- 176.3
Names & synonyms
5-tert-Butyl-1,2,3-trimethylbenzene98-23-75-tert-butylhemimelliteneBenzene, 5-(1,1-dimethylethyl)-1,2,3-trimethyl-EINECS 202-648-136NBO9ZA2F1-tert-Butyl-3,4,5-trimethylbenzene1,2,3-Trimethyl-5-tert-butylbenzeneJ182.126ADTXSID0038702BENZENE, 5-TERT-BUTYL-1,2,3-TRIMETHYL-RefChem:537836
Show more names
TIMTEC-BB SBB0077645-(1,1-dimethylethyl)-1,2,3-trimethyl-benzen
DTXCID8018702202-648-1MFCD000436425-t-Butyl-1,2,3-trimethylbenzene5-tert-butyl-1,2,3-trimethyl-benzene5-(tert-butyl)-1,2,3-trimethylbenzeneUNII-36NBO9ZA2FSCHEMBL8664743
Database identifiers
- CAS
98-23-7- PubChem CID
- 66811
- DTXSID
DTXSID0038702- UNII
- 36NBO9ZA2F
- EC Number
- 202-648-1
- Nikkaji
- J182.126A
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Melting point
- 31 · 31-33°C
- Boiling point
- 114 · 114-115°C 17mm
- Flash point
- 114 · 114-115°C/17mm
- BRN
- 2076153 · 2076153
- Henry's Law Constant
- 5.3 · 5.3×10-4 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- FDA UNII
- 36 NBO9ZA2F · 36NBO9ZA2F
- EPA Substance Registry System
- 5 · Benzene, 5-(1,1-dimethylethyl)-1,2,3-trimethyl- (98-23-7)
- Safety Statements
- 24 · 24/25
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Benzene, 5-(1,1-dimethylethyl)-1,2,3-trimethyl-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- tsca
- TSCA listed
- safety_code
- 24/25
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 5-(1,1-dimethylethyl)-1,2,3-trimethyl-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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