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Isoamyl Acetoacetate - >97.0%(GC), high purity , CAS No.2308-18-1
Basic Description
Synonyms
FT-0693421 | Isoamyl acetylacetate | Acetoacetic acid, isopentyl ester | AKOS025294952 | Isoamyl beta-ketobutyrate | 3-Methylbutyl acetoacetate | D88329 | Isoamyl acetoacetate | SCHEMBL1171910 | DTXSID80177648 | Q27260375 | BS-23463 | 4QVH533ZIY | Isoamyl
Specifications & Purity
≥97%(GC)
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Keto acids and derivatives
Subclass
Beta-keto acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Beta-keto acids and derivatives
Alternative Parents
Fatty acid esters 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic acyclic compounds
Substituents
Fatty acid ester - Beta-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
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
488183476
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488183476
IUPAC Name
3-methylbutyl 3-oxobutanoate
INCHI
InChI=1S/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3
InChIKey
XHRGPLDMNNGHCX-UHFFFAOYSA-N
Smiles
CC(C)CCOC(=O)CC(=O)C
Isomeric SMILES
CC(C)CCOC(=O)CC(=O)C
Molecular Weight
172.22
Reaxy-Rn
1763958
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1763958&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
101°C(lit.)
Flash Point(°C)
101°C(lit.)
Boil Point(°C)
218°C
Molecular Weight
172.220 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
6
Exact Mass
172.11 Da
Monoisotopic Mass
172.11 Da
Topological Polar Surface Area
43.400 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
161.000
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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D23081204