Heptyl Acetoacetate - ≥95% , CAS No.42598-96-9

CAS: 42598-96-9 Cat. No.: H157067 Molecular Weight: 200.27 EC Number: 255-906-0

GRADE & PURITY ≥95%

Synonyms

AKOS015903480 | EINECS 255-906-0 | N-HEPTYL ACETYLACETATE | Amylacetessigester | DTXSID60195365 | D88351 | UNII-HAH2L2R7WR | FT-0639803 | NSC33607 | NSC-33607 | Acetoacetic Acid Heptyl Ester | heptyl 3-oxobutanoate | MFCD00027313 | Butanoic acid, 3-oxo-,

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Specifications

Synonyms

AKOS015903480 | EINECS 255-906-0 | N-HEPTYL ACETYLACETATE | Amylacetessigester | DTXSID60195365 | D88351 | UNII-HAH2L2R7WR | FT-0639803 | NSC33607 | NSC-33607 | Acetoacetic Acid Heptyl Ester | heptyl 3-oxobutanoate | MFCD00027313 | Butanoic acid, 3-oxo-,

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCCCCOC(=O)CC(=O)C
• IUPAC Name: heptyl 3-oxobutanoate
• InChIKey: YAVJSVDUZGIQPQ-UHFFFAOYSA-N
• INCHI: 1S/C11H20O3/c1-3-4-5-6-7-8-14-11(13)9-10(2)12/h3-9H2,1-2H3
• Isomeric SMILES: CCCCCCCOC(=O)CC(=O)C
• Molecular Weight: 200.27
• Reaxy-Rn: 1862917
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1862917&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Boil Point(°C): 170°C/30mmHg(lit.)
• Molecular Weight: 200.270 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 200.141 Da
• Monoisotopic Mass: 200.141 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 175.000
• 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