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4-tert-Butylbenzaldehyde - 97%, high purity , CAS No.939-97-9

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4-tert-Butylbenzaldehyde - 97%, high purity , CAS No.939-97-9

COA

Grade & Purity:

≥97%

Cas Number: 939-97-9
Molecular Weight: 162.23
Beilstein Registry Number: 1906461
EC Number: 213-367-9
MDL number: MFCD00035742
PubChem CID: 70324
PubChem SID: 488184522

In stock

Item Number

B100836

Grouped product items
SKU	Size	Availability	Price
B100836-5ml	5ml	5	$11.90
B100836-10ml	10ml	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$17.90
B100836-25ml	25ml	4	$33.90
B100836-100ml	100ml	3	$95.90
B100836-500ml	500ml	1	$262.90

View related series

aldehyde (388) Non heterocyclic block (8163)

Basic Description

Synonyms	para-tert-butylbenzaldehyde \| p-Tert-butylbenzaldehyde, g \| AC-15537 \| 4-tert.-butylbenzaldehyde \| 4-Tert-Butyl Benzaldehyde \| NCGC00258006-01 \| 4-tertbutylbenzaldehyde \| 4-tert-Butylbenzaldehyde \| Gallo Sky Blue B \| STL146568 \| AI3-37199 \| 4-t-butyl benz
Specifications & Purity	≥97%
Storage Temp	Argon charged
Shipped In	Normal
Product Description	4-tert-Butylbenzaldehyde is an important intermediate for the synthesis of medicines, dyes, flavor and fragrance compounds. It is reported to be formed during the partial oxidation of 4-tert-butyltoluene by hydrogen peroxide in glacial acetic acid, catalyzed by bromide ions in combination with cobalt(II) acetate or cerium(III) acetate. Schiff base reaction between 4-tert-butylaniline and 4-tert-butylbenzaldehyde in ethanol has been carried out on-chip in the matrix assisted laser desorption ionization (MALDI) chamber, the formed imine was detected in real time. 4-tert-Butylbenzaldehyde is suitable for use in a kinetic study to evaluate the kinetic constants (KI) for inhibition of mushroom tyrosinase by 4-substituted benzaldehydes.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Phenylpropanes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Benzoyl derivatives Benzaldehydes Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Benzoyl - Benzaldehyde - Aryl-aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	488184522
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488184522
IUPAC Name	4-tert-butylbenzaldehyde
INCHI	InChI=1S/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3
InChIKey	OTXINXDGSUFPNU-UHFFFAOYSA-N
Smiles	CC(C)(C)C1=CC=C(C=C1)C=O
Isomeric SMILES	CC(C)(C)C1=CC=C(C=C1)C=O
WGK Germany	3
UN Number	3334
Molecular Weight	162.23
Beilstein	1906461
Reaxy-Rn	1906461
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906461&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

11 results found

Lot Number	Certificate Type	Date	Item
C2531041	Certificate of Analysis	Apr 08, 2025	B100836
E2324108	Certificate of Analysis	Feb 11, 2025	B100836
E2324093	Certificate of Analysis	Feb 11, 2025	B100836
G2228602	Certificate of Analysis	May 16, 2024	B100836
G2228603	Certificate of Analysis	May 16, 2024	B100836
G2228502	Certificate of Analysis	May 16, 2024	B100836
G2228601	Certificate of Analysis	May 16, 2024	B100836
B2122200	Certificate of Analysis	Nov 14, 2022	B100836
I2318148	Certificate of Analysis	Jun 17, 2022	B100836
I1810096	Certificate of Analysis	May 05, 2022	B100836
B2228059	Certificate of Analysis	Mar 23, 2022	B100836

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Chemical and Physical Properties

Solubility	Soluble in water.
Sensitivity	Air & light Sensitive
Refractive Index	1.53
Flash Point(°F)	213.8 °F
Flash Point(°C)	101 °C
Boil Point(°C)	246°C
Molecular Weight	162.230 g/mol
XLogP3	3.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	162.104 Da
Monoisotopic Mass	162.104 Da
Topological Polar Surface Area	17.100 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	147.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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