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3-Propylphenol - Reagent Grade, high purity , CAS No.621-27-2
Basic Description
Synonyms
Phenol, 3-propyl- | EINECS 210-675-5 | m-Propylphenol | NSC 46998 | NSC46998 | NSC-46998 | Q27261643 | 3-n-Propylphenol | SCHEMBL216654 | UNII-593R721CIC | AKOS006230617 | DTXSID10211145 | 3-Propylphenol, AldrichCPR | FT-0649789 | MFCD01632130 | A868549 |
Specifications & Purity
Reagent grade
Grade
Reagent Grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Phenylpropanes
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpropanes
Alternative Parents
1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenylpropane - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
3-propylphenol
INCHI
InChI=1S/C9H12O/c1-2-4-8-5-3-6-9(10)7-8/h3,5-7,10H,2,4H2,1H3
InChIKey
MPWGZBWDLMDIHO-UHFFFAOYSA-N
Smiles
CCCC1=CC(=CC=C1)O
Isomeric SMILES
CCCC1=CC(=CC=C1)O
PubChem CID
69302
Molecular Weight
136.19
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
136.190 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
2
Exact Mass
136.089 Da
Monoisotopic Mass
136.089 Da
Topological Polar Surface Area
20.200 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
90.700
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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