2,3,6-Trimethylphenol
Properties
- Molecular formula
- C9H12O
- Molar mass
- 136.19 g/mol
- Exact mass
- 136.0888 Da
- Melting point
- 58 °C
- Boiling point
- 226 °C
- Flash point
- 100 °C
- logP
- 2.32Crippen estimate
- Polar surface area
- 20.2 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H314 Causes severe skin burns and eye damage29.7% of notifiers
- H315 Causes skin irritation70.3% of notifiers
- H317 May cause an allergic skin reaction26.4% of notifiers
- H318 Causes serious eye damage82.5% of notifiers
Aggregated from 303 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P264, P264+P265, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P332+P317, P333+P317, P362+P364, P363, P405, P501
Identifiers
CAS number
2416-94-6SMILES
Cc1ccc(C)c(O)c1CInChIKey
QQOMQLYQAXGHSU-UHFFFAOYSA-NInChI
InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
3 names
- Phenol, 2,3,6-trimethyl-
- 3-Hydroxypseudocumene
- NSC 91509
Work with 2,3,6-Trimethylphenol
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Prehnitene488-23-358 % similar
Poly(P-phenylene oxide)25134-01-455 % similar
2,6-Xylenol576-26-155 % similar
Trimethylhydroquinone700-13-050 % similar
Dimethylphenol1300-71-646 % similar
3-Methylcatechol488-17-546 % similar
2,3-Dimethylphenol526-75-046 % similar
1,2,3-Trimethylbenzene526-73-845 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.