Acetoin - analytical standard, monopolymer , CAS No.513-86-0

CAS: 513-86-0 Cat. No.: A109411 분자식: C₄H₈O₂ 분자량: 88.11 Beilstein Registry Number: 385636 EC 번호: 208-174-1

등급 & 순도 Analytical standard, monopolymer

Synonyms

3-hydroxy-2-butanone|acetylmethylcarbinol

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice,FedEx DG Service

사양

동의어

3-hydroxy-2-butanone | acetylmethylcarbinol

사양 및 순도

analytical standard, monopolymer

보관 조건

Store at 2-8°C,Protected from light,Argon charged

배송

Wet ice,FedEx DG Service

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등급

분석 표준물질

이름과 식별자

Pubchem Sid

508811787

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508811787

정식 스마일

CC(C(=O)C)O

IUPAC Name

3-hydroxybutan-2-one

InChIKey

ROWKJAVDOGWPAT-UHFFFAOYSA-N

INCHI

1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

이성체 SMILES

CC(C(=O)C)O

WGK 독일

1

RTECS

EL8790000

UN 번호

2621(liquid)1325(solid dimer)

포장 그룹

III

분자량

88.11

Beilstein

385636

Reaxy-Rn

385636

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=385636&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyloins
• Alternative Parents: Alpha-hydroxy ketones Secondary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyloin - Alpha-hydroxy ketone - Secondary alcohol - Ketone - Organic oxide - Hydrocarbon derivative - Alcohol - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups.
• External Descriptors: acetoin

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: Miscible with water, propylene glycol and alcohol. Slightly miscible with ether, petroleum ether. Immiscible with fatty oils and vegetable oil.
• 감도: Light sensitive；Air sensitive
• 굴절률: 1.417
• 발화점(°F): 118.4 °F
• 발화점(°C): 47°C
• 끓는점(°C): 148°C
• 녹는점(°C): 15°C
• 분자량: 88.110 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 88.0524 Da
• Monoisotopic Mass: 88.0524 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 58.600
• 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