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mono-n-butyl ester - 98%, high purity , CAS No.131-70-4

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mono-n-butyl ester - 98%, high purity , CAS No.131-70-4

14 Citations

COA

Grade & Purity:

≥98%

Cas Number: 131-70-4
Molecular Weight: 222.24
MDL number: MFCD00043498
PubChem CID: 8575
PubChem SID: 504751705

In stock

Item Number

M123423

Grouped product items
SKU	Size	Availability	Price
M123423-1g	1g	3	$15.90
M123423-5g	5g	3	$57.90
M123423-25g	25g	3	$166.90
M123423-100g	100g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$399.90

View related series

Carboxylate (915) Drug Metabolite (241) Metabolic Enzyme/Protease (4860) Metabolite (5307) Non heterocyclic block (8163)

Basic Description

Synonyms	PHTHALIC ACID, BUTYL ESTER \| 1,2-Benzenedicarboxylicacid,1-butyl ester \| 2-(Butoxycarbonyl)benzoic acid \| P1132 \| ZI46LWZ45G \| 1,2-Benzenedicarboxylic acid, 1-butyl ester \| FT-0672456 \| NSC8479 \| NSC-8479 \| 1,2-Benzenedicarboxylic Acid 1-Butyl Ester \| BRN
Specifications & Purity	≥98%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acid esters
Alternative Parents	Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoate ester - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
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(non-human)

Vero (26788 Activities)

Explore this target

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	504751705
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504751705
IUPAC Name	2-butoxycarbonylbenzoic acid
INCHI	InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKey	YZBOVSFWWNVKRJ-UHFFFAOYSA-N
Smiles	CCCCOC(=O)C1=CC=CC=C1C(=O)O
Isomeric SMILES	CCCCOC(=O)C1=CC=CC=C1C(=O)O
WGK Germany	3
Molecular Weight	222.24
Reaxy-Rn	2051402
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2051402&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.

8 results found

Lot Number	Certificate Type	Date	Item
C2526746	Certificate of Analysis	Apr 08, 2025	M123423
C2526745	Certificate of Analysis	Apr 08, 2025	M123423
C2526747	Certificate of Analysis	Apr 08, 2025	M123423
J1823135	Certificate of Analysis	Aug 11, 2022	M123423
J1823134	Certificate of Analysis	Aug 11, 2022	M123423
B2221323	Certificate of Analysis	Feb 08, 2022	M123423
B2221346	Certificate of Analysis	Feb 08, 2022	M123423
B2221333	Certificate of Analysis	Feb 08, 2022	M123423

Chemical and Physical Properties

Solubility	Soluble in Methanol
Melt Point(°C)	73°C
Molecular Weight	222.240 g/mol
XLogP3	3.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	222.089 Da
Monoisotopic Mass	222.089 Da
Topological Polar Surface Area	63.600 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	249.000
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

Citations of This Product

How to Cite Aladdin Scientific Products? Citations Search

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