Adiponitrile - ≥99%, acid ＜200 ppm, H₂O ＜100 ppm , CAS No.111-69-3

CAS: 111-69-3 Cat. No.: A463039 Molecular Weight: 108.14 Beilstein Registry Number: 1740005 EC Number: 203-896-3

GRADE & PURITY ≥99%, acid ＜200 ppm, H₂O ＜100 ppm

Synonyms

Tox21_300026 | A0168 | Adiponitrile, 99% | Nitrile adipico [Italian] | ADIPONITRILE | Adipyldinitrile | Hexanedinitrile | InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H | AI3-11080 | MLS002415709 | Adipinsaeuredinitril | HSDB 627 | NCGC00090882-01 | UNII-SYT33B891

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

Description

The presence of electrolyte additives enhances the performance of lithium ion batteries by improving their thermal stability and ionic conductivity. Additives also reduce the flammability of electrolytes and provide overcharge protection. Adiponitrile finds application as additive in lithium ion batteries.

Specifications

Synonyms

Tox21_300026 | A0168 | Adiponitrile, 99% | Nitrile adipico [Italian] | ADIPONITRILE | Adipyldinitrile | Hexanedinitrile | InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H | AI3-11080 | MLS002415709 | Adipinsaeuredinitril | HSDB 627 | NCGC00090882-01 | UNII-SYT33B891

Specifications & Purity

≥99%, acid ＜200 ppm, H₂O ＜100 ppm

Legal Information

Product of MU Ionic Solutions Corp

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504751594
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751594
• Canonical Smiles: C(CCC#N)CC#N
• IUPAC Name: hexanedinitrile
• InChIKey: BTGRAWJCKBQKAO-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2
• Isomeric SMILES: C(CCC#N)CC#N
• WGK Germany: 1
• RTECS: AV2625000
• UN Number: 2205
• Packing Group: III
• Molecular Weight: 108.14
• Beilstein: 1740005
• Reaxy-Rn: 1740005
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740005&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• 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

Associated Targets(Human)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble water，Soluble in ethanol 、methanol and chloroform
• Sensitivity: Moisture sensitive
• Refractive Index: 1.437-1.439
• Flash Point(°F): 325.4 °F
• Flash Point(°C): 163℃
• Boil Point(°C): 295°C
• Melt Point(°C): 1-3°C
• Molecular Weight: 108.140 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 108.069 Da
• Monoisotopic Mass: 108.069 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 113.000
• 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. Qingshuai Xu, Xuejun Lai, Gaige Zhang, Tan Li, Yongcai Qiu.  (2023)  Tailoring the passivation layer on lithium metal anode and aluminum collector by regulating the solvation structure to enhance the long-term cycling of lithium metal batteries.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.148021]

2. Jie Huang, Wenhao Yang, Sen Zhang, Jingjie Luo, Changhai Liang.  (2023)  Alkali-free hydrogenation of adiponitrile to hexamethylenediamine by Co@C skeleton strengthened with carbon nanotubes.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2023.113585]

3. Shujian Zhang, Hongmo Zhu, Lanfang Que, Xuning Leng, Lei Zhao, Zhenbo Wang.  (2023)  Effect of Carrier Film Phase Conversion Time on Polyacrylate Polymer Electrolyte Properties in All-Solid-State LIBs.  Batteries-Basel,  9  (9): (471).  [PMID:] [10.3390/batteries9090471]

4. Guang-Rong Ding, Yao-Feng Wang, Guo-Yi Duan, Tao Guo, Xiao-Feng Xu, Chun-Shan Li, Bao-Hua Xu.  (2022)  Chemoselective nitrilation of dimethyl adipate with ammonia over carbon encapsulated WOx catalysts under continuous flow conditions.  Catalysis Science & Technology,  12  (12): (3982-3991).  [PMID:] [10.1039/D2CY00733A]

5. Ping Zhang, Shi-You Li, Xiao-Hong Wei, Chun-Lei Li, Shu-Juan Meng, Xiao-Ling Cui, Qiong Su, Dong-Ni Zhao.  (2021)  Boosting the comprehensive performance for a Co-free high-voltage system with a multi-component nitrile.  NEW JOURNAL OF CHEMISTRY,  45  (44): (20681-20689).  [PMID:] [10.1039/D1NJ04080D]

6. Tianle Zheng, Jianwei Xiong, Bingying Zhu, Xiaotang Shi, Ya-Jun Cheng, Hongbin Zhao, Yonggao Xia.  (2021)  From −20 °C to 150 °C: a lithium secondary battery with a wide temperature window obtained via manipulated competitive decomposition in electrolyte solution.  Journal of Materials Chemistry A,  9  (14): (9307-9318).  [PMID:] [10.1039/D1TA00895A]

7. Liying Xu, Zhenlei Wang, Saidi Wang, Yanrong Liu, Xingmei Lu, Bing Yang, Ke Wang, Lijun Han, Jiayu Xin, Suojiang Zhang.  (2024)  Symmetrical Ionic Liquids Effectively Promote the Electrolytic Dimerization of Acrylonitrile to Adiponitrile.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.4c01963]

8. Zixuan Zheng, John Lou Yao, Qiang Yao.  (2025)  Chemical Interactions between Polyamide 66 and Phosphorus Flame Retardants.  POLYMER DEGRADATION AND STABILITY,      [PMID:] [10.1016/j.polymdegradstab.2025.111435]

9. Peng Yang, Lucheng Li, Meiling Liu, Jun Chen.  (2025)  Hybrid additives of lithium difluorophosphate (LIDFP) and adiponitrile (ADN): improving the high-voltage behaviors of NCM811 lithium-ion batteries.  Journal of Energy Storage,      [PMID:] [10.1016/j.est.2025.119479]

10. Zhi-Rong Fu, Xin Zhang, Jing-Yuan Hao, Yu Han, Yu-Wei Xiang, Bao-Ju Wang, Xiang-Sen Wu, Yong Luo.  (2025)  An Efficient Co/NC Catalyst for the Hydrogenation of ADN to HMDA: Synergistic Effect of Co0 Content and Dispersion.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.5c03889]

11. Shu Yang, Haonan Huang, Hailin Shen, Mengyuan Zhou, Liang Yuan, Yunyun Gao, Jinlei Zhang, Yike Wei, Changchun Ye, Weishan Li, Zhenghui Pan.  (2025)  Multi-functional nitrile-based electrolyte additives enable stable lithium metal batteries with high-voltage nickel-rich cathodes.  Chemical Science,  16  (10): (4501-4511).  [PMID:39926713] [10.1039/D4SC08045A]