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4'-METHOXYVALEROPHENONE , CAS No.1671-76-7
Discover 4'-METHOXYVALEROPHENONE by Aladdin Scientific in for only $397.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
1-(4-Methoxyphenyl)pentan-1-one | 1671-76-7 | 4'-Methoxyvalerophenone | 1-Pentanone, 1-(4-methoxyphenyl)- | p-Methoxyvalerophenone | 1-(4-Methoxyphenyl)-1-pentanone | 1-(4-methoxyphenyl)-pentan-1-one | 1-(4-Methoxy-phenyl)-pentan-1-one | NSC-406939 | EINECS 216-803-6 | NSC40
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbonyl compounds
Intermediate Tree Nodes
Ketones - Aryl ketones - Phenylketones
Direct Parent
Alkyl-phenylketones
Alternative Parents
Butyrophenones Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Alkyl-phenylketone - Butyrophenone - Phenoxy compound - Methoxybenzene - Aryl alkyl ketone - Phenol ether - Benzoyl - Anisole - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Ether - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
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
IUPAC Name
1-(4-methoxyphenyl)pentan-1-one
INCHI
InChI=1S/C12H16O2/c1-3-4-5-12(13)10-6-8-11(14-2)9-7-10/h6-9H,3-5H2,1-2H3
InChIKey
HNHLNYCFOLMJHR-UHFFFAOYSA-N
Smiles
CCCCC(=O)C1=CC=C(C=C1)OC
Isomeric SMILES
CCCCC(=O)C1=CC=C(C=C1)OC
Molecular Weight
192.26
Reaxy-Rn
2046706
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2046706&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
192.250 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
5
Exact Mass
192.115 Da
Monoisotopic Mass
192.115 Da
Topological Polar Surface Area
26.300 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
169.000
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
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