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5396-38-3

Basic Information
CAS No.: 5396-38-3
Name: 4-TERT-BUTYLANISOLE
Article Data: 92
Molecular Structure:
Molecular Structure of 5396-38-3 (4-TERT-BUTYLANISOLE)
Formula: C11H16O
Molecular Weight: 164.247
Synonyms: 4-(1,1-Dimethylethyl)anisole;Anisole,p-tert-butyl- (6CI,7CI,8CI);4-tert-Butylanisole;4-tert-Butylmethoxybenzene;4-tert-Butylphenyl methyl ether;Methyl 4-tert-butylphenyl ether;p-Methoxy-tert-butylbenzene;p-tert-Butylanisole;p-tert-Butylphenyl methylether;1-tert-Butyl-4-methoxybenzene;
EINECS: 226-412-2
Density: 0.911 g/cm3
Melting Point: 18 °C
Boiling Point: 220.3 °C at 760 mmHg
Flash Point: 88.2 °C
Appearance: clear colorless to slightly yellow liquid
Hazard Symbols: IrritantXi
Risk Codes: 11
Safety: 23-24/25
Transport Information: UN 3271
PSA: 9.23000
LogP: 2.99270
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  • Benzene,1-(1,1-dimethylethyl)-4-methoxy-

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    Benzene,1-(1,1-dimethylethyl)-4-methoxy-

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    1-tert-butyl-4-methoxybenzene

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  • 1-(tert-Butyl)-4-Methoxybenzene

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    1-(tert-Butyl)-4-Methoxybenzene

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  • Benzene,1-(1,1-dimethylethyl)-4-methoxy-

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    Benzene,1-(1,1-dimethylethyl)-4-methoxy-

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  • p-tert-butylanisole

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    p-tert-butylanisole

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Specification

The Benzene,1-(1,1-dimethylethyl)-4-methoxy- with the CAS registry number 5396-38-3 is also known as 4-tert-Butylanisole. Its EINECS number is 226-412-2. And the systematic name is 1-tert-Butyl-4-methoxybenzene. In addition, the molecular formula is C11H16O and molecular weight is 164.24. It is a kind of clear colorless to slightly yellow liquid and belongs to the classes of Miscellaneous; Anisoles, Alkyloxy Compounds & Phenylacetates. What's more, it is stable at room temperature. And it should be sealed and stored in a cool, ventilated and dry place.

Physical properties of this chemical are: (1)ACD/LogP: 3.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.82; (4)ACD/LogD (pH 7.4): 3.82; (5)ACD/BCF (pH 5.5): 472.83; (6)ACD/BCF (pH 7.4): 472.83; (7)ACD/KOC (pH 5.5): 2858.62; (8)ACD/KOC (pH 7.4): 2858.62; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.481; (14)Molar Refractivity: 51.31 cm3; (15)Molar Volume: 180.1 cm3; (16)Polarizability: 20.34×10-24 cm3; (17)Surface Tension: 27.3 dyne/cm; (18)Density: 0.911 g/cm3; (19)Flash Point: 88.2 °C; (20)Enthalpy of Vaporization: 43.81 kJ/mol; (21)Boiling Point: 220.3 °C at 760 mmHg; (22)Vapour Pressure: 0.169 mmHg at 25°C.

Preparation of Benzene,1-(1,1-dimethylethyl)-4-methoxy-: this chemical can be prepared by methoxybenzene and 2-methyl-2-nitro-propane. This reaction will need reagent SnCl4. The reaction time is 1 hour with ambient temperature. The yield is about 74%.

Benzene,1-(1,1-dimethylethyl)-4-methoxy- can be prepared by methoxybenzene and 2-methyl-2-nitro-propane

Uses of Benzene,1-(1,1-dimethylethyl)-4-methoxy-: it can react with benzoyl chloride to produce 5-tert-butyl-2-methoxy-benzophenone. This reaction will need reagent ZnCl2 and various solvents. The reaction time is 24 hours at the temperature of 102 °C. The yield is about 81%.

Benzene,1-(1,1-dimethylethyl)-4-methoxy- can react with benzoyl chloride to produce 5-tert-butyl-2-methoxy-benzophenone

When you are using this chemical, please be cautious about it as the following:
It is highly flammable. During using it, you should not breathe gas/fumes/vapour/spray. And you should avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O(c1ccc(cc1)C(C)(C)C)C
(2)InChI: InChI=1/C11H16O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5-8H,1-4H3
(3)InChIKey: MCUPBIBNSTXCPQ-UHFFFAOYAE