Allyl acetoacetate - ≥96% , CAS No.1118-84-9

CAS: 1118-84-9 Cat. No.: A683469 분자식: C₇H₁₀O₃ 분자량: 142.15 Beilstein Registry Number: 1758569 EC 번호: 214-269-9

등급 & 순도 ≥96%

Synonyms

Acetoacetic Acid Allyl Ester | (2-Propenyl) 3-oxobutanoate | 2-Propenyl acetoacetate

Storage

Room temperature

Shipped In

Normal

사양

동의어

Acetoacetic Acid Allyl Ester | (2-Propenyl) 3-oxobutanoate | 2-Propenyl acetoacetate

사양 및 순도

≥96%

보관 조건

Room temperature

배송

Normal

순수함

≥96%

이름과 식별자

Pubchem Sid

528769415

정식 스마일

CC(=O)CC(=O)OCC=C

IUPAC Name

prop-2-enyl 3-oxobutanoate

InChIKey

AXLMPTNTPOWPLT-UHFFFAOYSA-N

INCHI

1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3

이성체 SMILES

CC(=O)CC(=O)OCC=C

UN 번호

2810

포장 그룹

III

분자량

142.15

Beilstein

1758569

Reaxy-Rn

1758569

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1758569&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: 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

화학 및 물리적 특성

• 용해성: Soluble in water
• 감도: Air Sensitive
• 굴절률: 1.439
• 발화점(°F): 67°C
• 발화점(°C): 152.6℉
• 끓는점(°C): 194-195°C
• 녹는점(°C): -85 °C
• 분자량: 142.150 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 142.063 Da
• Monoisotopic Mass: 142.063 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 149.000
• 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