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	analytical standard, Moligand™
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.
Grade	analytical standard, Moligand™

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

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.

2 results found

Lot Number	Certificate Type	Date	Item
C2526744	Certificate of Analysis	Apr 08, 2025	M117239
B2217217	Certificate of Analysis	Nov 14, 2023	M117239

Chemical and Physical Properties

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?

1. Zhao Zhenzhen, Liu Yanfeng, Liu Chao, Xu Qianqian, Song Meijie, Yan Hai. (2023) Whole-genome analysis of Comamonas sp. USTBZA1 for biodegrading diethyl phthalate. 3 Biotech, 13 (10): (1-11).
2. Chen Yebao, Wang Yongjin, Xu Yang, Sun Jiaojiao, Yang Liu, Feng Chenhao, Wang Jia, Zhou Yang, Zhang Zhi-Min, Wang Yonghua. (2023) Molecular insights into the catalytic mechanism of plasticizer degradation by a monoalkyl phthalate hydrolase. Communications Chemistry, 6 (1): (1-7).
3. Nai-Xian Feng, Fei Zhang, Yunchang Xie, Hui Bin, Lei Xiang, Yan-Wen Li, Fantao Zhang, Yunhong Huang, Hai-Ming Zhao, Quan-Ying Cai, Ce-Hui Mo, Qing X. Li. (2023) Genome mining-guided activation of two silenced tandem genes in Raoultella ornithinolytica XF201 for complete biodegradation of phthalate acid esters. SCIENCE OF THE TOTAL ENVIRONMENT, 864 (161013).
4. Jianqiang Sun, Haofeng Zhu, Xindong Yang, Yan Zheng, Tianchi Sun, Honglei Xu, Jiaqi Meng, Anping Zhang. (2022) Carboxylesterase and lipase-catalyzed degradation of phthalate esters in soil and water: Congener structure selectivity and specificity. Environmental Technology & Innovation, 28 (102571).
5. Yue Leng, Li Ren, Shu Niu, Tiehua Zhang, Jie Zhang. (2021) In vitro and in silico investigations of endocrine disruption induced by metabolites of plasticizers through glucocorticoid receptor. FOOD AND CHEMICAL TOXICOLOGY, 155 (112413).
6. Nai-Xian Feng, Yu-Xi Feng, Qi-Feng Liang, Xin Chen, Lei Xiang, Hai-Ming Zhao, Bai-Lin Liu, Gang Cao, Yan-Wen Li, Hui Li, Quan-Ying Cai, Ce-Hui Mo, Ming Hung Wong. (2021) Complete biodegradation of di-n-butyl phthalate (DBP) by a novel Pseudomonas sp. YJB6. SCIENCE OF THE TOTAL ENVIRONMENT, 761 (143208).
7. Yu-Hong Huang, Xue-Jing Huang, Xiao-Hong Chen, Quan-Ying Cai, Shaohua Chen, Ce-Hui Mo, Huixiong Lü, Ming-Hung Wong. (2018) Biodegradation of di-butyl phthalate (DBP) by a novel endophytic bacterium Bacillus subtilis and its bioaugmentation for removing DBP from vegetation slurry. JOURNAL OF ENVIRONMENTAL MANAGEMENT, 224 (1).
8. Nai-Xian Feng, Jiao Yu, Ce-Hui Mo, Hai-Ming Zhao, Yan-Wen Li, Bing-Xiao Wu, Quan-Ying Cai, Hui Li, Dong-Mei Zhou, Ming-Hung Wong. (2018) Biodegradation of di-n-butyl phthalate (DBP) by a novel endophytic Bacillus megaterium strain YJB3. SCIENCE OF THE TOTAL ENVIRONMENT, 616-617 (117).
9. Qingqi Lin, Siyuan Chen, Yuanqing Chao, Xiongfei Huang, Shizhong Wang, Rongliang Qiu. (2017) Carboxylesterase-involved metabolism of di-n-butyl phthalate in pumpkin (Cucurbita moschata) seedlings. ENVIRONMENTAL POLLUTION, 220 (421).
10. Jiarong Qiu,Yueqi Zhang,Yaning Shi,Junwei Jiang,Shenglu Wu,Longxiang Li,Yuting Shao,Zhihong Xin. (2020-01-09) Identification and characterization of a novel phthalate-degrading hydrolase from a soil metagenomic library.. Ecotoxicology and environmental safety, 190 (110148-110148).
11. Zhichao Kang, Xuerong Han, Chenxu Wang, Hongwen Yu. (2024) Artificial microbial consortium for simultaneous removal of dibutyl phthalate and atrazine combined pollutants at low temperatures. CHEMICAL ENGINEERING JOURNAL, 482 (149075).
12. Nai-Xian Feng, Da-Wei Li, Fei Zhang, Hui Bin, Yi-Tong Huang, Lei Xiang, Bai-Lin Liu, Quan-Ying Cai, Yan-Wen Li, De-Lin Xu, Yunchang Xie, Ce-Hui Mo. (2024) Biodegradation of phthalate acid esters and whole-genome analysis of a novel Streptomyces sp. FZ201 isolated from natural habitats. JOURNAL OF HAZARDOUS MATERIALS, 469 (133972).
13. Ning Wang, Nan Zhang, Mei-Ling Sun, Yan Sun, Qing-Yu Dong, Yu Wang, Zeng-Tian Gu, Hai-Tao Ding, Qi-Long Qin, Yong Jiang, Xiu-Lan Chen, Yu-Zhong Zhang, Chao Gao, Chun-Yang Li. (2024) Molecular insights into the catalytic mechanism of a phthalate ester hydrolase. JOURNAL OF HAZARDOUS MATERIALS, 476 (135191).
14. Zhengyu Hou, Hejuan Pan, Mengjie Gu, Xiaowang Chen, Tongtong Ying, Pei Qiao, Junwei Cao, Haixia Wang, Tong Hu, Lianbao Zheng, Weihong Zhong. (2024) Simultaneously degradation of various phthalate esters by Rhodococcus sp. AH-ZY2: Strain, omics and enzymatic study. JOURNAL OF HAZARDOUS MATERIALS, 474 (134776).

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

=

Concentration

x

Volume

x

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

x

Volume 1 (V1)

=

Concentration 2 (C2)

x

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

=

Mass (in vial)

÷

Desired Reconstitution Concentration

mono-n-butyl ester - analytical standard, high purity