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3-Butylpyridine - 98%, high purity , CAS No.539-32-2
Basic Description
Synonyms
DTXSID9060231 | QSNMFWFDOFQASV-UHFFFAOYSA-N | InChI=1/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3 | 3-Butylpyridine, 98% | SCHEMBL681571 | AKOS015839521 | 3-n-Butylpyridine | UNII-7I8G7Q77YM | 5-20-06-00119 (Beilstein Handbook Reference) | QSNMFWFD
Specifications & Purity
≥98%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Pyridines and derivatives
Alternative Parents
Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five 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.
Names and Identifiers
Pubchem Sid
504752017
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504752017
IUPAC Name
3-butylpyridine
INCHI
InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3
InChIKey
QSNMFWFDOFQASV-UHFFFAOYSA-N
Smiles
CCCCC1=CN=CC=C1
Isomeric SMILES
CCCCC1=CN=CC=C1
WGK Germany
3
RTECS
US4056000
Molecular Weight
135.21
Reaxy-Rn
109540
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=109540&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.493
Flash Point(°F)
174.2 °F
Flash Point(°C)
79 °C
Boil Point(°C)
80-81°C
Molecular Weight
135.210 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
3
Exact Mass
135.105 Da
Monoisotopic Mass
135.105 Da
Topological Polar Surface Area
12.900 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
80.800
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
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H2205656