4-(1,1-Dimethylethyl)benzeneethanol

C₁₂H₁₈OCAS 5406-86-0178.27 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₈O
Molar mass: 178.27 g/mol
Exact mass: 178.1358 Da
Boiling point: 150–160 °C (at 15 Torr)
logP: 2.52Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Danger

H318 Causes serious eye damageSerious eye damage/eye irritation
H361f *** Suspected of damaging fertilityReproductive toxicity
H373 ** May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 603-152-00-1), via PubChem.

Precautionary statements

P203, P260, P264+P265, P273, P280, P305+P354+P338, P317, P318, P319, P391, P405, P501

Identifiers

CAS number

5406-86-0

SMILES

CC(C)(C)c1ccc(CCO)cc1

InChIKey

NZGMMENPUKHODD-UHFFFAOYSA-N

InChI

InChI=1S/C12H18O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,13H,8-9H2,1-3H3

Weigh it out

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

Names and synonyms

7 names

Benzeneethanol, 4-(1,1-dimethylethyl)-
Phenethyl alcohol, p-tert-butyl-
p-tert-Butylphenethyl alcohol
2-(4-tert-Butylphenyl)ethanol
NSC 5319
4-tert-Butylphenethanol
2-(4-tert-Butylphenyl)ethan-1-ol

Work with 4-(1,1-Dimethylethyl)benzeneethanol

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4,4'-Di-tert-butyldiphenylmethane19099-48-067 % similar 4-tert-Butylbenzyl alcohol877-65-665 % similar 2-(4-tert-Butylphenyl)ethan-1-amine91552-82-857 % similar 1,4-Di-tert-butylbenzene1012-72-255 % similar 4-tert-Butylbenzyl bromide18880-00-754 % similar 4-tert-Butylbenzyl chloride19692-45-654 % similar 4-(1,1-Dimethylethyl)benzenemethanamine39895-55-154 % similar 4-(tert-Butyl)benzyl mercaptan49543-63-754 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

α-Ethyl-α-methylbenzenepropanol10415-87-9 Benzyl isopentyl ether122-73-6 Amylmetacresol1300-94-3 Cyclohexenylcyclohexanone1502-22-3 1-Acetyladamantane1660-04-4 2,4-Dimethyl-6-tert-butylphenol1879-09-0 Propofol2078-54-8 6-Phenyl-1-hexanol2430-16-2

Elsewhere

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