2,4-Di-tert-butylphenol
Properties
- Molecular formula
- C14H22O
- Molar mass
- 206.33 g/mol
- Exact mass
- 206.1671 Da
- Melting point
- 56.5 °C
- Boiling point
- 263.5 °C
- pKa
- 11.72
- Water solubility
- 35 mg/L (25 °C)
- logP
- 3.99Crippen estimate
- Polar surface area
- 20.2 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H302 Harmful if swallowed36.9% of notifiers
- H315 Causes skin irritation87.7% of notifiers
- H318 Causes serious eye damage47.3% of notifiers
- H319 Causes serious eye irritation40.4% of notifiers
- H335 May cause respiratory irritation25.1% of notifiers
- H373 May causes damage to organs through prolonged or repeated exposure10.8% of notifiers
- H400 Very toxic to aquatic life55.3% of notifiers
- H410 Very toxic to aquatic life with long lasting effects63.2% of notifiers
Aggregated from 1,181 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501
Identifiers
CAS number
96-76-4SMILES
CC(C)(C)c1ccc(O)c(C(C)(C)C)c1InChIKey
ICKWICRCANNIBI-UHFFFAOYSA-NInChI
InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
7 names
- Phenol, 2,4-bis(1,1-dimethylethyl)-
- Phenol, 2,4-di-tert-butyl-
- 2,4-Bis(1,1-dimethylethyl)phenol
- 2,4-Di-tert-butylhydroxybenzene
- 2,4-Bis(tert-butyl)phenol
- NSC 174502
- Agidol 10
Work with 2,4-Di-tert-butylphenol
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
4-tert-Butylcatechol98-29-369 % similar
Phosphorous trichloride, reaction products with 1,1′-biphenyl and 2,4-bis(1,1-dimethylethyl)phenol119345-01-666 % similar
tert-Butylhydroquinone1948-33-064 % similar
4-Bromo-2-tert-butylphenol10323-39-462 % similar
2-tert-Butyl-4-methylphenol2409-55-462 % similar
4-tert-Butyl-2-methylphenol98-27-162 % similar
2-Amino-4-tert-butylphenol1199-46-860 % similar
2-Bromo-4-tert-butylphenol2198-66-560 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.