carbonic acid dibutyl ester(DC) - ≥98% , CAS No.542-52-9

CAS: 542-52-9 Cat. No.: C303940 Molecular Weight: 174.23 EC Number: 208-816-0

GRADE & PURITY ≥98%

Synonyms

N-BUTYL CARBONATE [MI] | EINECS 208-816-0 | n-C4H9OC(O)OC4H9-n | Dibutylcarbonate | Dibuthyl carbonate | MFCD00043938 | SCHEMBL37837 | Q27263518 | Dibutyl carbonate | Di-n-butyl carbonate; Dibutyl carbonate; Jeffsol AG 1560; NSC 8462; n-Butyl carbonate; C

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

N-BUTYL CARBONATE [MI] | EINECS 208-816-0 | n-C4H9OC(O)OC4H9-n | Dibutylcarbonate | Dibuthyl carbonate | MFCD00043938 | SCHEMBL37837 | Q27263518 | Dibutyl carbonate | Di-n-butyl carbonate; Dibutyl carbonate; Jeffsol AG 1560; NSC 8462; n-Butyl carbonate; C

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754280
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754280
• Canonical Smiles: CCCCOC(=O)OCCCC
• IUPAC Name: dibutyl carbonate
• InChIKey: QLVWOKQMDLQXNN-UHFFFAOYSA-N
• INCHI: 1S/C9H18O3/c1-3-5-7-11-9(10)12-8-6-4-2/h3-8H2,1-2H3
• Isomeric SMILES: CCCCOC(=O)OCCCC
• Molecular Weight: 174.23
• Reaxy-Rn: 1759273
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1759273&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic carbonic acids and derivatives
      • Subclass Carbonic acid diesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic carbonic acids and derivatives
• Subclass: Carbonic acid diesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbonic acid diesters
• Alternative Parents: Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbonic acid diester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carbonic acid diesters. These are compounds comprising the carbonic acid diester functional group.
• External Descriptors: Not available

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

• Sensitivity: Moisture Sensitive
• Refractive Index: 1.41
• Flash Point(°C): 76°C
• Boil Point(°C): 207.2°C
• Melt Point(°C): < 25°C
• Molecular Weight: 174.240 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 174.126 Da
• Monoisotopic Mass: 174.126 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 100.000
• 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. Yi-Ying Zhuang, Xiao-Chao Chen, Kai-Chun Zhao, Guo-Sheng Zhang, Yu-Fen Xie, Yong Lu, Ye Liu.  (2023)  Pd-catalyzed anti-Markovnikov Hydrocarboxylation of Vinylarenes with Formic Acid Free of Auxiliary Additive.  Asian Journal of Organic Chemistry,  12  (7): (e202300216).  [PMID:] [10.1002/ajoc.202300216]

2. Xiaomeng Deng, Wensheng Wei, Zizhen Yan, Zhanguo Zhang, Yuxin Wang, Guangwen Xu, Jianjun Guo, Jinggang Zhao, Lei Shi.  (2024)  Product as additive for facilitating CO2 conversion into cyclic carbonate.  Journal of CO2 Utilization,      [PMID:] [10.1016/j.jcou.2024.102850]

3. Xiangzhu Ye, Jiawei Ruan, Lifang Chen, Zhiwen Qi.  (2024)  Structure effects of imidazolium ionic liquids on integrated CO2 absorption and transformation to dimethyl carbonate.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2024.112790]

4. Xiang Hui, Jianhui Shi, Jiajun Zhang, Yan Cao, Huiquan Li, Peng He, Liguo Wang.  (2025)  Enhancing C-N bond formation in amine carbonylation through dual hydrogen bonding catalysis under mild reaction conditions.  Green Energy & Environment,      [PMID:] [10.1016/j.gee.2025.05.010]