4-tert-Butyl-5-methoxy-o-benzoquinone
Basic information
- CAS
36122-03-9- Standard SMILES
COC1=CC(=O)C(=O)C=C1C(C)(C)C- InChIKey
CWFFIAHHCALISQ-UHFFFAOYSA-N- Molecular formula
- C11H14O3
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.0942943
Names & identifiers
- Preferred name
- 4-tert-Butyl-5-methoxy-o-benzoquinone
- IUPAC
- 4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione
- English name
- 4-T-BUTYL-5-METHOXY-O-BENZOQUINONE
- Molecular formula
- C11H14O3
- Molecular weight
- 194.23
Names & synonyms
36122-03-94-tert-Butyl-5-methoxy-o-benzoquinone4-tert-butyl-5-methoxycyclohexa-3,5-diene-1,2-dione4-tert-butyl-5-methoxy-1,2-quinone4-(tert-Butyl)-5-methoxycyclohexa-3,5-diene-1,2-dione4-tert-butyl-5-methoxy-1,2-benzoquinoneNSC6075364-T-BUTYL-5-METHOXY-O-BENZOQUINONEorb320273SCHEMBL158561DTXSID40326650MFCD00132975
Show more names
3,5-Cyclohexadiene-1,2-dione, 4-(1,1-dimethylethyl)-5-methoxy-
NSC-6075364-methoxy-5-t-butyl-1,2-benzoquinoneB8075InChI=1/C11H14O3/c1-11(2,3)7-5-8(12)9(13)6-10(7)14-4/h5-6H,1-4H
Database identifiers
- CAS
36122-03-9- PubChem CID
- 354846
- DTXSID
DTXSID40326650- Nikkaji
- J672.257A
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 340
Physicochemical properties
- Melting point
- 95.5 · 95.5-97 °C(Solv: ethyl ether (60-29-7))
- Boiling point
- 295 · 295.0±40.0 °C(Predicted)
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- InChI
- 1S/C11H14O3/c1-11(2,3)7-5-8(12)9(13)6-10(7)14-4/h5-6H,1-4H3
- InChIKey
- CWFFIAHHCALISQ-UHFFFAOYSA-N
- SMILES
- COC1=CC(=O)C(=O)C=C1C(C)(C)C
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…