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4-Octanone - 98%, high purity , CAS No.589-63-9
Basic Description
Synonyms
EINECS 209-655-9 | O0218 | DTXSID40207637 | 4-OCTANONE | T72667 | Q20054538 | MFCD00027241 | propyl butyl ketone | n-C4H9COCH2CH2CH3 | SCHEMBL109288 | NSC 43245 | Octan-4-one | FT-0632455 | AKOS009159007 | Butyl propyl ketone | Propyl n-butyl ketone | EN3
Specifications & Purity
≥98%
Storage Temp
Protected from light
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbonyl compounds
Intermediate Tree Nodes
Not available
Direct Parent
Ketones
Alternative Parents
Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic acyclic compounds
Substituents
Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
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
504752147
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504752147
IUPAC Name
octan-4-one
INCHI
InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3-7H2,1-2H3
InChIKey
YWXLSHOWXZUMSR-UHFFFAOYSA-N
Smiles
CCCCC(=O)CCC
Isomeric SMILES
CCCCC(=O)CCC
Molecular Weight
128.22
Beilstein
1(4)3342
Reaxy-Rn
1700025
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1700025&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Light sensitive
Refractive Index
1.41
Flash Point(°C)
54 °C
Boil Point(°C)
166°C
Molecular Weight
128.210 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
5
Exact Mass
128.12 Da
Monoisotopic Mass
128.12 Da
Topological Polar Surface Area
17.100 Ų
Heavy Atom Count
9
Formal Charge
0
Complexity
76.600
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
Citations of This Product
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1 Citations
B2315852