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5406-86-0

Basic Information
CAS No.: 5406-86-0
Name: 2-(4-tert-Butylphenyl)ethanol
Article Data: 22
Molecular Structure:
Molecular Structure of 5406-86-0 (2-(4-tert-Butylphenyl)ethanol)
Formula: C12H18O
Molecular Weight: 178.274
Synonyms: Phenethylalcohol, p-tert-butyl- (8CI);2-(4-tert-Butylphenyl)ethanol;NSC 5319;p-tert-Butylphenethyl alcohol;
EINECS: 410-020-5
Density: 0,975 g/cm3
Melting Point: 32-35 °C
Boiling Point: 141-143 °C 15mm
Flash Point: 109 °C
Solubility: Insoluble in water.
Hazard Symbols: HarmfulXn,DangerousN
Risk Codes: 41-48/22-51/53-62
Safety: 26-36/37/39-61
Transport Information: 3077
PSA: 20.23000
LogP: 2.51890
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    2-(4-tert-Butylphenyl)ethanol

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Specification

The 2-(4-tert-Butylphenyl)ethanol, with the CAS registry number 5406-86-0, is also known as p-tert-Butylphenethyl alcohol. It belongs to the product category of Aromatic alcohols and diols. Its EINECS registry number is 410-020-5. This chemical's molecular formula is C12H18O and molecular weight is 178.27. Its IUPAC name is called 2-(4-tert-butylphenyl)ethanol.

Physical properties of 2-(4-tert-Butylphenyl)ethanol: (1)ACD/LogP: 3.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.05; (4)ACD/LogD (pH 7.4): 3.05; (5)ACD/BCF (pH 5.5): 121.89; (6)ACD/BCF (pH 7.4): 121.89; (7)ACD/KOC (pH 5.5): 1083.32; (8)ACD/KOC (pH 7.4): 1083.32; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.509; (13)Molar Refractivity: 55.72 cm3; (14)Molar Volume: 186.4 cm3; (15)Surface Tension: 33.5 dyne/cm; (16)Density: 0.956 g/cm3; (17)Melting Point: 32-35 °C; (18)Flash Point: 109 °C; (19)Enthalpy of Vaporization: 51.59 kJ/mol; (20)Boiling Point: 251 °C at 760 mmHg; (21)Vapour Pressure: 0.011 mmHg at 25°C.

Preparation: this chemical can be prepared by (4-tert-butyl-phenyl)-acetic acid. This reaction is a kind of reduction. It will need reagent LiAlH4 and solvent diethyl ether. The reaction time is 4 hours with reaction temperature of 25 ℃. The yield is about 72%.

Uses of 2-(4-tert-Butylphenyl)ethanol: it can be used to produce isobutyric acid 2-(4-tert-butyl-phenyl)-ethyl ester. This reaction will need reagent (1S)-10-camphorsulfonic acid and solvent benzene with reaction time of 12 hours. The yield is about 88%.



When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health and may present an immediate or delayed danger to one or more components of the environment. It is toxic to aquatic organisms which may cause long-term adverse effects in the aquatic environment. It is possible risk of impaired fertility. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. You must avoid releasing it to the environment.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)CCO
(2)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
(3)InChIKey: NZGMMENPUKHODD-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 62500ug/kg (62.5mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: TREMOR
"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 374, 1954.