Ethyl acetoacetate - 10mM in DMSO , CAS No.141-97-9

CAS: 141-97-9 Cat. No.: E421552 Formule: CH₃COCH₂COOC₂H₅ Poids moléculaire: 130.14 Beilstein Registry Number: 385838 Numéro CE: 205-516-1

QUALITÉ & PURETÉ 10mM in DMSO

Synonyms

Ethyl acetoacetate, puriss. p.a., >=99.0% (GC) | FEMA No. 2415 | MFCD00009199 | NSC 8657 | WLN: 2OV1V1 | Q47192 | STL163546 | Acetoctan ethylnaty [Czech] | active acetyl acetate | BBL012204 | 3-Oxo-butyric acid ethyl ester | A0649 | bmse000944 | ETHYL ACE

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Spécifications

Synonymes

Ethyl acetoacetate, puriss. p.a., >=99.0% (GC) | FEMA No. 2415 | MFCD00009199 | NSC 8657 | WLN: 2OV1V1 | Q47192 | STL163546 | Acetoctan ethylnaty [Czech] | active acetyl acetate | BBL012204 | 3-Oxo-butyric acid ethyl ester | A0649 | bmse000944 | ETHYL ACE

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

Pubchem Sid

528769413

Sourires canoniques

CCOC(=O)CC(=O)C

IUPAC Name

ethyl 3-oxobutanoate

InChIKey

XYIBRDXRRQCHLP-UHFFFAOYSA-N

INCHI

1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3

Isomères SMILES

CCOC(=O)CC(=O)C

WGK Allemagne

1

RTECS

AK5250000

Numéro ONU

1993

Groupe d'emballage

I

Poids moléculaire

130.14

Beilstein

385838

Reaxy-Rn

385838

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=385838&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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: a small molecule

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

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Moisture sensitive.
• Indice de réfraction: 1.42
• Point d'éclair (°F): 163.4 °F
• Point d'éclair (°C): 85℃
• Point d'ébullition (°C): 180°C
• Point de fusion (°C): -45°C
• Poids moléculaire: 130.139 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 130.063 Da
• Monoisotopic Mass: 130.063 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 117.000
• 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