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sec-Butyl Acetoacetate - >98.0%(GC), high purity , CAS No.13562-76-0

COA

Grade & Purity:

≥98%(GC)

Cas Number: 13562-76-0
Molecular Weight: 158.2
MDL number: MFCD00059392
PubChem CID: 139498

In stock

Item Number

S161085

Grouped product items
SKU	Size	Availability	Price
S161085-1ml	1ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$9.90
S161085-5ml	5ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$34.90
S161085-25ml	25ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$131.90

View related series

Carboxylate (915) Non heterocyclic block (8163)

Basic Description

Synonyms	ACETOACETICACIDSEC-BUTYLESTER \| sec-Butyl Acetoacetate \| sec-Butyl acetoacetate; >98% \| UL7357J39W \| D88332 \| MFCD00059392 \| sec-Butyl 3-oxobutanoate # \| Butanoic acid,3-oxo-,1-methylpropyl ester \| CS-0362621 \| UNII-UL7357J39W \| Aethylacetessigester \| SCH
Specifications & Purity	≥98%(GC)
Shipped In	Normal

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
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

Names and Identifiers

IUPAC Name	butan-2-yl 3-oxobutanoate
INCHI	InChI=1S/C8H14O3/c1-4-7(3)11-8(10)5-6(2)9/h7H,4-5H2,1-3H3
InChIKey	QSTNBMLCULGCQE-UHFFFAOYSA-N
Smiles	CCC(C)OC(=O)CC(=O)C
Isomeric SMILES	CCC(C)OC(=O)CC(=O)C
PubChem CID	139498
Molecular Weight	158.2
Reaxy-Rn	1767339

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

2 results found

Lot Number	Certificate Type	Date	Item
K2420573	Certificate of Analysis	Nov 27, 2024	S161085
K2420654	Certificate of Analysis	Nov 27, 2024	S161085

Chemical and Physical Properties

Flash Point(°C)	76 °C
Boil Point(°C)	194°C
Molecular Weight	158.190 g/mol
XLogP3	1.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	158.094 Da
Monoisotopic Mass	158.094 Da
Topological Polar Surface Area	43.400 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	151.000
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

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