4-tert-Butylphenol

C₁₀H₁₄OCAS 98-54-4150.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₄O
Molar mass: 150.22 g/mol
Exact mass: 150.1045 Da
Density: 0.9 g/mL
Melting point: 98 °C
Boiling point: 237 °C
pKa: 10.16 (OECD Guideline 112, 25 °C)
Flash point: 113 °C (closed cup)
Water solubility: 580 mg/L (25 °C)
logP: 2.69Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H315 Causes skin irritationSkin corrosion/irritation
H318 Causes serious eye damageSerious eye damage/eye irritation
H361f Suspected of damaging fertilityReproductive toxicity
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 604-090-00-8), via PubChem.

Precautionary statements

P203, P264, P264+P265, P273, P280, P302+P352, P305+P354+P338, P317, P318, P321, P332+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

98-54-4

SMILES

CC(C)(C)c1ccc(O)cc1

InChIKey

QHPQWRBYOIRBIT-UHFFFAOYSA-N

InChI

InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

8 names

Phenol, 4-(1,1-dimethylethyl)-
Phenol, p-tert-butyl-
4-(1,1-Dimethylethyl)phenol
Butylphen
p-tert-Butylphenol
PTBP
NSC 3697
B 110666

Work with 4-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Phenol, 4-(1,1-dimethylethyl)-, polymer with sulfur chloride (S2Cl2)60303-68-6Salt

Similar compounds

1,4-Di-tert-butylbenzene1012-72-267 % similar Tris(4-hydroxyphenyl)ethane27955-94-864 % similar Bisphenol A80-05-764 % similar 4,4′-Bis(1,1-dimethylethyl)-1,1′-biphenyl1625-91-857 % similar 3,5-Di-tert-butylphenol1138-52-957 % similar 1-Bromo-4-tert-butylbenzene3972-65-457 % similar 4,4′-[1-[4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bis[phenol]110726-28-854 % similar 4,4'-(1-Phenylethylidene)bisphenol1571-75-154 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Methyl-1-phenyl-2-propanol100-86-7 4-Propylanisole104-45-0 Butyl phenyl ether1126-79-0 Safranal116-26-7 (S)-Verbenone1196-01-6 (R)-(+)-2-Methyl-1-phenyl-1-propanol14898-86-3 4-Butylphenol1638-22-8 Perillaldehyde18031-40-8

Elsewhere

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