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

CAS: 141-97-9 Cat. No.: E421552 분자식: CH₃COCH₂COOC₂H₅ 분자량: 130.14 Beilstein Registry Number: 385838 EC 번호: 205-516-1

등급 & 순도 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

사양

동의어

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

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

Pubchem Sid

528769413

정식 스마일

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

이성체 SMILES

CCOC(=O)CC(=O)C

WGK 독일

1

RTECS

AK5250000

UN 번호

1993

포장 그룹

I

분자량

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
    • 분류 Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 감도: Moisture sensitive.
• 굴절률: 1.42
• 발화점(°F): 163.4 °F
• 발화점(°C): 85℃
• 끓는점(°C): 180°C
• 녹는점(°C): -45°C
• 분자량: 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