4-tert-Pentylphenol
Properties
- Molecular formula
- C11H16O
- Molar mass
- 164.25 g/mol
- Exact mass
- 164.1201 Da
- Density
- 0.962 g/mL (at 20 °C)
- Melting point
- 94–95 °C
- Boiling point
- 262.5 °C
- pKa
- 10.43
- Flash point
- 111.1 °C (open cup)
- Water solubility
- < 1 g/L (26.1 °C)
- logP
- 3.08Crippen estimate
- Polar surface area
- 20.2 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 2
Hazards
Danger
- H302 Harmful if swallowed13.5% of notifiers
- H312 Harmful in contact with skin11% of notifiers
- H314 Causes severe skin burns and eye damage98.9% of notifiers
- H317 May cause an allergic skin reaction86.2% of notifiers
- H318 Causes serious eye damage85.9% of notifiers
- H410 Very toxic to aquatic life with long lasting effects80.2% of notifiers
- H411 Toxic to aquatic life with long lasting effects11.7% of notifiers
Aggregated from 754 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P391, P405, P501
Identifiers
CAS number
80-46-6SMILES
CCC(C)(C)c1ccc(O)cc1InChIKey
NRZWYNLTFLDQQX-UHFFFAOYSA-NInChI
InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
16 names · show all
- Phenol, 4-(1,1-dimethylpropyl)-
- Phenol, p-tert-pentyl-
- Phenol, p-(1,1-dimethylpropyl)-
- 4-(1,1-Dimethylpropyl)phenol
- Amilfenol
- p-tert-Amylphenol
- 4-tert-Amylphenol
- p-(α,α-Dimethylpropyl)phenol
- p-tert-Pentylphenol
- 4-t-Amylphenol
- p-(1,1-Dimethylpropyl)phenol
- 4-t-Pentylphenol
- NSC 403672
- NSC 4965
- BirexSE
- 4-(2-Methylbutan-2-yl)phenol
Work with 4-tert-Pentylphenol
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
Bisphenol B77-40-764 % similar
4-tert-Octylphenol140-66-962 % similar
tert-Amylbenzene2049-95-859 % similar
2,4-Di-tert-amylphenol120-95-655 % similar
Tris(4-hydroxyphenyl)ethane27955-94-852 % similar
Bisphenol A80-05-752 % similar
4-tert-Butylphenol98-54-452 % similar
4,4′-[1-[4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bis[phenol]110726-28-845 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.