≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 6 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Ca+2] |
|---|---|
| IUPAC Name | calcium;3-carboxy-3-hydroxypentanedioate |
| InChIKey | PFKGDYCESFRMAP-UHFFFAOYSA-L |
| INCHI | 1S/C6H8O7.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2/p-2 |
| Isomeric SMILES | C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Ca+2] |
| Alternate CAS | 813-94-5 |
| Molecular Weight | 498.43 |
| Reaxy-Rn | 14429482 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14429482&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Tricarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tricarboxylic acids and derivatives |
| Alternative Parents | Alpha hydroxy acids and derivatives Tertiary alcohols Carboxylic acid salts Organic calcium salts Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tricarboxylic acid or derivatives - Hydroxy acid - Alpha-hydroxy acid - Tertiary alcohol - Carboxylic acid salt - Organic calcium salt - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 C2627378 | Certificate of Analysis | Mar 18, 2026 | C194985 |
| C2627379 | Certificate of Analysis | Mar 18, 2026 | C194985 |
| C2627382 | Certificate of Analysis | Mar 18, 2026 | C194985 |
| F2605145 | Certificate of Analysis | Mar 18, 2026 | C194985 |
| G2222277 | Certificate of Analysis | May 09, 2025 | C194985 |
| C2514295 | Certificate of Analysis | Jul 10, 2024 | C194985 |
| C2514297 | Certificate of Analysis | Jul 10, 2024 | C194985 |
| C2525061 | Certificate of Analysis | Jul 01, 2024 | C194985 |
| F2509071 | Certificate of Analysis | Jul 01, 2024 | C194985 |
| G2416270 | Certificate of Analysis | Jul 01, 2024 | C194985 |
| G2416284 | Certificate of Analysis | Jul 01, 2024 | C194985 |
| G2416311 | Certificate of Analysis | Jul 01, 2024 | C194985 |
| D2422221 | Certificate of Analysis | Jul 12, 2022 | C194985 |
| D2422223 | Certificate of Analysis | Jul 12, 2022 | C194985 |
| Molecular Weight | 230.190 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Exact Mass | 229.974 Da |
| Monoisotopic Mass | 229.974 Da |
| Topological Polar Surface Area | 138.000 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 216.000 |
| 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 | 2 |
| 1. Bingxu Liu, Lihua Wang, Xiao Gong, Haiguang Zhao, Yuanming Zhang. (2022) Large scale synthesis of carbon dots for efficient luminescent solar concentrators. Journal of Materials Chemistry C, 10 (48): (18154-18163). [PMID:] [10.1039/D2TC04285A] |
| 2. Tong Luo, Shaolong Liu, Cong Luo, Xiaolei Qi, Bowen Lu, Liqi Zhang. (2020) Effect of different organic compounds on the preparation of CaO-based CO2 sorbents derived from wet mixing combustion synthesis. CHINESE JOURNAL OF CHEMICAL ENGINEERING, [PMID:] [10.1016/j.cjche.2020.09.039] |
| 3. Yanqun Zhang, Pengran Guo, Manyu Jin, Ge Gao, Qiaoyue Xi, Hua Zhou, Guobao Xu, Jingwei Xu. (2018) Promoting the Photo-Fenton catalytic activity with carbon dots: Broadening light absorption, higher applicable pH and better reuse performance. Molecular Catalysis, [PMID:] [10.1016/j.mcat.2018.12.003] |
| 4. Yujie Ma, Xiaolin Li, Zhi Yang, Shusheng Xu, Wei Zhang, Yanjie Su, Nantao Hu, Weijie Lu, Jie Feng, Yafei Zhang. (2016) Morphology Control and Photocatalysis Enhancement by in Situ Hybridization of Cuprous Oxide with Nitrogen-Doped Carbon Quantum Dots. LANGMUIR, [PMID:27571475] [10.1021/acs.langmuir.6b02011] |
| 5. Ruican Wang, Richard W. Hartel, Xinyu Zhai, Wenhui Fu, Yi Sun, Shuo Wang. (2024) Phase separation and gelation of gelatin-glucose syrup mixtures and gummy confections: Effects of moisture content, sugars, citric acid, and citrates. FOOD HYDROCOLLOIDS, [PMID:] [10.1016/j.foodhyd.2024.110006] |
| 6. Song Rui, Wu Yushuang, Chen Shuo, Wang Guanyu, Han Lei, Li Jie. (2026) Oral calcium supplements to reduce the bioaccessibility and bioavailability of arsenic and lead in contaminated soil. Scientific Reports, 16 (1): (10888). [PMID:] [10.1038/s41598-026-44078-3] |
