Ethyl 2-Butylacetoacetate - ≥96%(GC) , CAS No.1540-29-0

CAS: 1540-29-0 Cat. No.: E156528 Formula: C₁₀H₁₈O₃ Molecular Weight: 186.25

GRADE & PURITY ≥96%(GC)

Synonyms

GW1516 | FT-0625747 | A854732 | AS-16161 | NSC25322 | NSC-25322 | Hexanoic acid, 2-acetyl-, ethyl ester | 1-(5-iodonaphthalen-1-ylsulfonyl)-1,4-diazepane hydrochloride | 3-((1r,4s)-4-((4-chlorophenyl)sulfonyl)-4-(2,5-difluorophenyl)cyclohexyl)propanoic ac

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

GW1516 | FT-0625747 | A854732 | AS-16161 | NSC25322 | NSC-25322 | Hexanoic acid, 2-acetyl-, ethyl ester | 1-(5-iodonaphthalen-1-ylsulfonyl)-1,4-diazepane hydrochloride | 3-((1r,4s)-4-((4-chlorophenyl)sulfonyl)-4-(2,5-difluorophenyl)cyclohexyl)propanoic ac

Specifications & Purity

≥96%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

Pubchem Sid

504756271

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756271

Canonical Smiles

CCCCC(C(=O)C)C(=O)OCC

IUPAC Name

ethyl 2-acetylhexanoate

InChIKey

ZTOQBHVLCJERBS-UHFFFAOYSA-N

INCHI

1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3

Isomeric SMILES

CCCCC(C(=O)C)C(=O)OCC

Molecular Weight

186.25

Reaxy-Rn

636718

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636718&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

• x_refractive_index: 1.43
• x_boil_point_char: 224°C(lit.)
• Molecular Weight: 186.250 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 186.126 Da
• Monoisotopic Mass: 186.126 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 175.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥96% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1540-29-0, the molecular formula is C10H18O3, and the molecular weight is 186.25 g/mol. InChIKey ZTOQBHVLCJERBS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.