Pseudocumenol
Basic information
- CAS
496-78-6- Standard SMILES
Cc1cc(C)c(O)cc1C- InChIKey
VXSCPERJHPWROZ-UHFFFAOYSA-N- Molecular formula
- C9H12O
- Average molar mass
- 136.19 g/mol
- Monoisotopic mass
- 136.088815
Names & identifiers
- Preferred name
- Pseudocumenol
- IUPAC
- 2,4,5-trimethylphenol
- English name
- 2,4,5-Trimethylphenol
- Molecular formula
- C9H12O
- Molecular weight
- 0
Names & synonyms
2,4,5-TRIMETHYLPHENOL496-78-6PseudocumenolPhenol, 2,4,5-trimethyl-5-Hydroxypseudocumene1-Hydroxy-2,4,5-trimethylbenzeneEINECS 207-832-5NSC 38776BRN 20409043PCA9E425CNSC-38776DTXSID2060094
Show more names
4-06-00-03247 (Beilstein Handbook Reference)RefChem:870207DTXCID5040706207-832-5MFCD00020050UNII-3PCA9E425CSCHEMBL395018SCHEMBL395019
Database identifiers
- CAS
496-78-6- PubChem CID
- 10335
- DTXSID
DTXSID2060094- UNII
- 3PCA9E425C
- EC Number
- 207-832-5
- Nikkaji
- J6.099B
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 111
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationPhenol, 2,4,5-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (20%)
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhenol, 2,4,5-trimethyl-: INACTIVE
Related reactions
2 records
Compound notes
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