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3-(tert-Butyl)benzoic acid, with the IUPAC name 3-[(2-methylpropan-2-yl)phenyl]propanoic acid, is a chemical compound characterized by the molecular formula C12H16O2. It is a member of the Benzoic acids and derivatives class, which are organic compounds featuring a benzene ring substituted by a carboxyl group and an alkyl group. 3-(tert-Butyl)benzoic acid is known for its distinct odor, making it a common ingredient in fragrance formulations. It typically appears as a white or off-white crystalline powder at room temperature.

7498-54-6

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7498-54-6 Usage

Uses

Used in Fragrance Industry:
3-(tert-Butyl)benzoic acid is used as a fragrance ingredient for its distinct odor characteristic, contributing to the creation of various scents in perfumes and other fragranced products.
Used in Cosmetics:
In the cosmetics industry, 3-(tert-Butyl)benzoic acid is used as a functional ingredient, potentially for its preservative properties or to enhance the stability and performance of cosmetic formulations.
Used in Food Additives:
3-(tert-Butyl)benzoic acid is used as a food additive, likely for its ability to extend the shelf life of products or to provide a specific flavor or aroma.
Used in Pharmaceuticals:
In the pharmaceutical industry, 3-(tert-Butyl)benzoic acid may be used as an active pharmaceutical ingredient or as a component in drug formulations, potentially due to its chemical properties that could contribute to the efficacy or stability of medications.
Used in Plastics Industry:
3-(tert-Butyl)benzoic acid is used in the plastics industry, possibly as a plasticizer, stabilizer, or to enhance the properties of plastic materials, such as durability or resistance to degradation.

Check Digit Verification of cas no

The CAS Registry Mumber 7498-54-6 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 7,4,9 and 8 respectively; the second part has 2 digits, 5 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 7498-54:
(6*7)+(5*4)+(4*9)+(3*8)+(2*5)+(1*4)=136
136 % 10 = 6
So 7498-54-6 is a valid CAS Registry Number.
InChI:InChI=1/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)

7498-54-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-tert-butylbenzoic acid

1.2 Other means of identification

Product number -
Other names 3-tert-Butyl-benzoesaeure

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:7498-54-6 SDS

7498-54-6Relevant academic research and scientific papers

HETEROCYCLIC CYTOKINE INHIBITORS

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Page/Page column 124, (2010/11/27)

The present invention provides low molecular weight compounds useful as cytokine inhibitors, and compositions thereof. In particular, compounds of the invention are useful as anti-inflammatory, anti-pain or anti-cancer agents. There are further provided m

COMPOUNDS USEFUL AS ANTAGONISTS OF CCR2

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Page/Page column 52, (2008/06/13)

The present invention provides compounds of general formula I: or a pharmaceutically acceptable salt thereof, wherein X, n, Y, and R1 are defined generally and in subsets herein. Compounds of the invention are inhibitors of CCR2 and accordingly are useful

QUINAZOLINONE DERIVATIVES AND THEIR USE AS B-RAF INHIBITORS

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Page/Page column 84-85, (2008/06/13)

The invention relates to chemical compounds of the formula (I): or pharmaceutically acceptable salts thereof, which possess B Raf inhibitory activity and are accordingly useful for their anti cancer activity and thus in methods of treatment of the human or animal body. The invention also relates to processes for the manufacture of said chemical compounds, to pharmaceutical compositions containing them and to their use in the manufacture of medicaments of use in the production of an anti-cancer effect in a warm blooded animal such as man.

QUINOXALINES AS B RAF INHIBITORS

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Page/Page column 80-81, (2010/11/08)

The invention relates to chemical compounds of the formula (I) or pharmaceutically acceptable salts thereof, which possess B Raf inhibitory activity and are accordingly useful for their anti cancer activity and thus in methods of treatment of the human or animal body. The invention also relates to processes for the manufacture of said chemical compounds, to pharmaceutical compositions containing them and to their use in the manufacture of medicaments of use in the production of an anti-cancer effect in a warm blooded animal such as man.

An efficient Pd(II)-based catalyst system for carboxylation of aromatic C-H bond by addition of a phosphenium salt

Sakakibara, Ken,Yamashita, Makoto,Nozaki, Kyoko

, p. 959 - 962 (2007/10/03)

Addition of a phosphenium dramatically improved the reaction yields in the carboxylation of arenes by formic acid catalyzed by Pd(II). Control experiments revealed that the majority of the phosphenium triflate was converted to a mixed anhydride of phosphonic acid and formic acid (7), which however did not substitute for the phosphenium to improve the reaction yield.

SUBSTITUTED QUINAZOLONES AS ANTI-CANCER AGENTS

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Page/Page column 71, (2010/02/15)

The invention relates to chemical compounds of the formula (I): or pharmaceutically acceptable salts thereof, which possess B Raf inhibitory activity and are accordingly useful for their anti cancer activity and thus in methods of treatment of the human or animal body. The invention also relates to processes for the manufacture of said chemical compounds, to pharmaceutical compositions containing them and to their use in the manufacture of medicaments of use in the production of an anti-cancer effect in a warm blooded animal such as man.

Palladium(II)-catalyzed sequential hydroxylation-carboxylation of biphenyl using formic acid as a carbonyl source

Shibahara, Fumitoshi,Kinoshita, Shinsuke,Nozaki, Kyoko

, p. 2437 - 2439 (2007/10/03)

(Equation Presented) A simultaneous hydroxylation-carboxylation of biphenyl occurred to give 4′-hydroxy-4-biphenylcarboxylic acid, which has wide potential application as a polyester monomer.

OPIOID RECEPTOR ACTIVE COMPOUNDS

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Page 7; 14, (2010/02/05)

The invention provides compounds of formula I: wherein R1 to R4 and n have any of the meanings defined in the specification and their pharmaceutically acceptable salts. The invention also provides pharmaceutical compositions comprising a compound of formula I, processes for preparing compounds of formula I, intermediates useful for preparing compounds of formula I, and therapeutic methods for treating pain and treating other conditions which involve, for example, binding opioid receptors using compounds of formula I.

FURTHER STUDIES ON THE EXTENDED HAMMETT EQUATION COMPRISING THE HYDROPHOBIC CONSTANT: REACTIVITY DATA FOR BENZOIC ACIDS, ARYLACETIC ACIDS, β-ARYLPROPIONIC ACIDS, trans- AND cis-CINNAMIC ACIDS, METHYL BENZOATES; DISSOCIATION CONSTANTS, DDM REACTION AND ALKALINE HYDROLYSIS IN VARIOUS W...

Hoefnagel, Anthonius J.,Wepster, Bartholomeus M.

, p. 119 - 135 (2007/10/02)

The extended Hammett equation Δ = ρ? + h? comprising the hydrophobic constant ? is found to be effective in the title compounds and reactivities in various solvent mixtures.In 32 vol.percent tert-butanol-water hm decreases in the order ArCOOMe (-0.25), cis-ArCH=CHCOOH (-0.18), ArCOOH and ArCH2COOH (-0.16), ArCH2CH2COOH and trans-ArCH=CHCOOH (-0.07).For ArCOOH, mixtures like 40-60percent methanol, 50percent ethanol, 50percent acetone and 50percent dioxane give similar hm values of circa -0.05.For ArCH2COOH the effects of 3-iodo and 4-iodo substituents are acid-weakening in32percent tert-butanol.The consequences of the h? term for ρ, ?, and the averaging of ? values, are discussed.

SELECTIVE MONO- OR DIMETALATION OF ARENES BY MEANS OF SUPERBASIC REAGENTS

Schlosser, Manfred,Choi, Jung Hoon,Takagishi, Sadahito

, p. 5633 - 5648 (2007/10/02)

If employed in tetrahydrofuran, stoichiometric amounts of butyllithium and potassium tert-butoxide react with benzene under clean monometalation.In hexane suspension, however, considerable amounts of meta- and para-disubstituted by-products are obtained (approx. 10percent).They become preponderant if a three-fold excess of the metalating agent is used.Naphthalene leads under the same conditions to a mixture of two mono- and ten di-substituted derivatives. - Alkyl groups, as present in tert-butylbenzene, retard the metalation at both m- and p-positions, while trialkylsilyl groups deactivate only m-position.In either case exclusive monosubstitution occurs. - Perdeuterobenzene undergoes metalation and subsequent electrophilic mono- or disubstitution to afford isotope labeled compounds with moderate, though synthetically attractive yields.The kinetic isotope effects and product ratios can be taken as evidence for aggregate formation at the level of both the superbasic metalating reagent and the organometallic intermediates.

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