Bis(2-butoxyethyl) phthalate - analytical standard, ≥95%(HPLC) , CAS No.117-83-9

CAS: 117-83-9 Cat. No.: B114420 Molecular Weight: 366.45 EC Number: 204-213-1

GRADE & PURITY Analytical standard, ≥95%(HPLC)

Synonyms

AKOS015888198 | NSC 4840 | .beta.-Butoxyethyl phthalate | dibutoxyethylphthalate | Butyl cellosolve phthalate | Butyl ''cellosolve'' phthalate | Phthalic Acid Bis(2-butoxyethyl) Ester | Phthalic acid, di(2-butoxyethyl) ester | 1,2-Benzenedicarboxylic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015888198 | NSC 4840 | .beta.-Butoxyethyl phthalate | dibutoxyethylphthalate | Butyl cellosolve phthalate | Butyl ''cellosolve'' phthalate | Phthalic Acid Bis(2-butoxyethyl) Ester | Phthalic acid, di(2-butoxyethyl) ester | 1, 2-Benzenedicarboxylic acid

Specifications & Purity

analytical standard, ≥95%(HPLC)

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥95%(HPLC)

Names and Identifiers

• Canonical Smiles: CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC
• IUPAC Name: bis(2-butoxyethyl) benzene-1,2-dicarboxylate
• InChIKey: CMCJNODIWQEOAI-UHFFFAOYSA-N
• INCHI: 1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3
• Isomeric SMILES: CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC
• Molecular Weight: 366.45
• Reaxy-Rn: 2006754
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2006754&ln=

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: Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Ether - Dialkyl ether - 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: diester - phthalate ester

Data sources

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

Chemical and Physical Properties

• Refractive Index: 1.486
• Flash Point(°F): 96 ℃
• Flash Point(°C): 96 ℃
• Boil Point(°C): 220℃
• Molecular Weight: 366.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 16
• Exact Mass: 366.204 Da
• Monoisotopic Mass: 366.204 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 348.000
• 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

References

1. Min Wang, Haibo Wang, Chisheng Hu, Jianmian Deng, Baoyou Shi.  (2023)  Phthalate acid esters promoted the enrichment of chlorine dioxide-resistant bacteria and their functions related to human diseases in rural polyvinyl chloride distribution pipes.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:37406691] [10.1016/j.scitotenv.2023.165282]

2. Qidong Yu, Yaping Wu, Wenmin Zhang, Wende Ma, Juan Wang, Hui Chen, Qingqing Ding, Lan Zhang.  (2022)  Rapidly covalent immobilization of β-ketoenamine-linked covalent organic framework on fibers for efficient solid-phase microextraction of phthalic acid esters.  TALANTA,      [PMID:35334434] [10.1016/j.talanta.2022.123380]

3. Leng Yue, Sun Yonghai, Huang Wei, Lv Chengyu, Cui Jingyan, Li Tiezhu, Wang Yongjun.  (2021)  Identification of dicyclohexyl phthalate as a glucocorticoid receptor antagonist by molecular docking and multiple in vitro methods.  MOLECULAR BIOLOGY REPORTS,  48  (4): (3145-3154).  [PMID:33881729] [10.1007/s11033-021-06303-2]

4. Haibo Wang, Min Wang, Yukang Li, Xinyuan Yang, Xueci Xing, Baoyou Shi.  (2025)  Chlorination enhances the phthalates release and increases the cytotoxicity and bacterial functions related to human disease of drinking water in plastic pipes.  WATER RESEARCH,      [PMID:39908590] [10.1016/j.watres.2025.123218]

5. Yanbin Yu, Linlin Wang, Qing Yu, Qianru Wu, Yu He, Zongwei Cai.  (2024)  Investigation of interaction mechanism between polyvinyl chloride microplastics and phthalate acid esters using APGC-MS/MS.  TALANTA,      [PMID:39342673] [10.1016/j.talanta.2024.126942]

6. Xiaokang Guan, Xue You, Renato Zenobi, Qiao Lu.  (2025)  Identification of plasticizers using thermal desorption dielectric barrier discharge ionization mass spectrometry.  ANALYST,      [PMID:40405582] [10.1039/D5AN00327J]