Calcium 2-ethylhexanoate - ≥98% , CAS No.136-51-6

CAS: 136-51-6 Cat. No.: C472850 Molecular Weight: 326.49 EC Number: 205-249-0

GRADE & PURITY ≥98%

Synonyms

Calcium 2-ethylhexoate | LTPCXXMGKDQPAO-UHFFFAOYSA-L | UNII-4UT7R68TMI | DTXSID5027063 | FT-0689264 | Nikka Octhix Calcium | OCTA-SOLIGEN CALCIUM 7HS | Q3598003 | NUSA CA | calcium;2-ethylhexanoate | CALCIUM BIS(2-ETHYL HEXANOATE) | Calcium Hex-Cem | CAS-

Storage

Room temperature

Specifications

Synonyms

Calcium 2-ethylhexoate | LTPCXXMGKDQPAO-UHFFFAOYSA-L | UNII-4UT7R68TMI | DTXSID5027063 | FT-0689264 | Nikka Octhix Calcium | OCTA-SOLIGEN CALCIUM 7HS | Q3598003 | NUSA CA | calcium;2-ethylhexanoate | CALCIUM BIS(2-ETHYL HEXANOATE) | Calcium Hex-Cem | CAS-

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183439
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183439
• Canonical Smiles: CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ca+2]
• IUPAC Name: calcium;2-ethylhexanoate
• InChIKey: LTPCXXMGKDQPAO-UHFFFAOYSA-L
• INCHI: 1S/2C8H16O2.Ca/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2
• Isomeric SMILES: CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ca+2]
• Molecular Weight: 326.49
• Reaxy-Rn: 11343550
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11343550&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Branched fatty acids Carboxylic acid salts Organic calcium salts Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Medium-chain fatty acid - Branched fatty acid - Carboxylic acid salt - Organic calcium salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• 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

• Melt Point(°C): 215 °C
• Molecular Weight: 326.480 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 326.177 Da
• Monoisotopic Mass: 326.177 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 93.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Weiqi Chen, Tingting Xu, Runtian Yu, Zhimei Shu, Jiayi Xiao, Dong Liu.  (2025)  Precise flame-synthesized oxygen carriers for enhanced syngas and hydrogen production.  JOURNAL OF THE ENERGY INSTITUTE,      [PMID:] [10.1016/j.joei.2025.102315]

2. Weiqi Chen, Tingting Xu, Runtian Yu, Zhimei Shu, Jiayi Xiao, Si Lan, Yaoyao Ying, Dong Liu.  (2026)  Atomic-Nanoscale Reassembly of Nanoparticles and Precursors Driven by Nanofluid Feed Flame.  ACS Applied Materials & Interfaces,      [PMID:41642089] [10.1021/acsami.5c19660]