GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

A802223 | NCGC00091673-02 | Pentanenitrile | BRN 1736706 | J-002452 | 1-Cyanobutane | 1-cyano-butane | AKOS000200376 | FT-0631617 | CH3(CH2)3CN | Valeronitrile

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

A802223 | NCGC00091673-02 | Pentanenitrile | BRN 1736706 | J-002452 | 1-Cyanobutane | 1-cyano-butane | AKOS000200376 | FT-0631617 | CH3(CH2)3CN | Valeronitrile

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

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

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: CCCCC#N
• IUPAC Name: pentanenitrile
• InChIKey: RFFFKMOABOFIDF-UHFFFAOYSA-N
• INCHI: 1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3
• Isomeric SMILES: CCCCC#N
• WGK Germany: 3
• RTECS: YV8195000
• UN Number: 3273
• Packing Group: I
• Molecular Weight: 83.13
• Beilstein: 1736706
• Reaxy-Rn: 1736706
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1736706&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: a small molecule

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)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water, soluble in alcohol and ether.
• Refractive Index: 1.3973
• Flash Point(°F): 100.4 °F
• Flash Point(°C): 38℃
• Boil Point(°C): 141.3°C
• Melt Point(°C): -96.2°C
• Molecular Weight: 83.130 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 83.0735 Da
• Monoisotopic Mass: 83.0735 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 57.600
• 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. Tingting Xu, Weiwei Cao, Dechong Kong, Xiulan Qin, Jiale Song, Kaichang Kou, Lixin Chen, Qiquan Qiao, Wei Huang.  (2020)  Enhanced catalytic property of transparent PEDOT counter electrodes for bifacial dye sensitized solar cells.  Materials Today Communications,      [PMID:] [10.1016/j.mtcomm.2020.101313]

2. Tingting Xu, Dechong Kong, Huijie Tang, Xiulan Qin, Xuanhua Li, Ashim Gurung, Kaichang Kou, Lixin Chen, Qiquan Qiao, Wei Huang.  (2020)  Transparent MoS2/PEDOT Composite Counter Electrodes for Bifacial Dye-Sensitized Solar Cells.  ACS Omega,      [PMID:32337431] [10.1021/acsomega.0c00175]

3. Lin Liu, Xiang-Mei Yu, Bao Zhang, Shu-Xian Meng, Ya-Qing Feng.  (2017)  Synthesis of nano-TiO2 assisted by diethylene glycol for use in high efficiency dye-sensitized solar cells.  CHINESE CHEMICAL LETTERS,      [PMID:] [10.1016/j.cclet.2017.03.011]

4. Bo Li, Enyan Guo, Chengxiang Wang, Longwei Yin.  (2015)  Novel Au inlaid Zn2SnO4/SnO2 hollow rounded cubes for dye-sensitized solar cells with enhanced photoelectric conversion performance.  Journal of Materials Chemistry A,  4  (2): (466-477).  [PMID:] [10.1039/C5TA06889D]

5. Rui Tang, Longwei Yin.  (2015)  Enhanced photovoltaic performance of dye-sensitized solar cells based on Sr-doped TiO2/SrTiO3 nanorod array heterostructures.  Journal of Materials Chemistry A,  3  (33): (17417-17425).  [PMID:] [10.1039/C5TA03810C]

6. Enyan Guo, Longwei Yin.  (2015)  Tailored SrTiO3/TiO2 heterostructures for dye-sensitized solar cells with enhanced photoelectric conversion performance.  Journal of Materials Chemistry A,  3  (25): (13390-13401).  [PMID:] [10.1039/C5TA02556G]

7. Enyan Guo, Longwei Yin, Luyuan Zhang.  (2014)  CdS quantum dot sensitized anatase TiO2 hierarchical nanostructures for photovoltaic application.  CRYSTENGCOMM,  16  (16): (3403-3413).  [PMID:] [10.1039/C4CE00019F]

8. Xiaolin Pei, Lirong Yang, Gang Xu, Qiuyan Wang, Jianping Wu.  (2013)  Discovery of a new Fe-type nitrile hydratase efficiently hydrating aliphatic and aromatic nitriles by genome mining.  JOURNAL OF MOLECULAR CATALYSIS B-ENZYMATIC,      [PMID:] [10.1016/j.molcatb.2013.10.015]

9. Enyan Guo, Longwei Yin.  (2014)  Nitrogen doped TiO2–CuxO core–shell mesoporous spherical hybrids for high-performance dye-sensitized solar cells.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS,  17  (1): (563-574).  [PMID:25407021] [10.1039/C4CP03132F]