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3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid methyl ester

3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid methyl ester

Inquiry

Molecular Formula:

C18H28O3

Molecular Weight:

292.42

CAS Number:

6386-38-5

Catalog Number:

6386-38-5

Product Information

Molecular Formula:

C18H28O3

Molecular Weight:

292.42

Description

3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid methyl ester (CAS# 6386-38-5 ) is a useful research chemical.

Synonyms

3,5-bis(1,1-dimethylethyl)-4-hydroxy-benzenepropanoicacimethyl ester; Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester; Hydrocinnamic acid, 3,5-di-tert-butyl-4-hydroxy-, methyl ester; ralox 35; methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate; Methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate

IUPAC Name

methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

Canonical SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OC

InChI

InChI=1S/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3

InChI Key

PXMJCECEFTYEKE-UHFFFAOYSA-N

Boiling Point

341.8 °C at 760 mmHg

Melting Point

60-67 °C

Flash Point

124.2°C

Purity

98 %

Density

1.006 g/cm³

Solubility

water, 2.462 mg/L @ 25 °C (est)

Appearance

White crystalline solid

Refractive Index

1.5

Safety Information

Hazards

H411:
Toxic to aquatic life with long-lasting effects.

Precautionary Statement

P273:
Avoid release to the environment.
P391:
Collect spillage.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.

Computed Properties

XLogP3

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

292.20384475 g/mol

Monoisotopic Mass

292.20384475 g/mol

Topological Polar Surface Area

46.5Å²

Heavy Atom Count

Formal Charge

Complexity

325

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
EP-3839009-A1	Liquid-crystalline medium and liquid-crystal display comprising the same	2019-12-20
US-2021189241-A1	Liquid-crystalline medium and liquid-crystal display comprising the same	2019-12-20
US-2021139816-A1	Process of reducing malodors on fabrics	2019-11-08
EP-3816264-A1	Liquid crystal media comprising polymerisable compounds	2019-10-29
US-2021096431-A1	Double Layer Liquid Crystal Device and Process of Manufacture	2019-09-26
EP-3792334-A1	Liquid crystal mixture and liquid crystal display	2019-09-16
EP-3789470-A1	Liquid crystal media comprising polymerisable compounds	2019-09-03
US-2021062107-A1	Stabilized candle wax compositions	2019-08-30
WO-2021037877-A1	Lc medium	2019-08-30
US-2021024826-A1	Liquid-crystal display	2019-07-23

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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