Acetone-d6 - ≥99.96 atom% D, contains 0.03 % (v/v) TMS , CAS No.666-52-4

CAS: 666-52-4 Cat. No.: A100963 분자식: C₃D₆O 분자량: 64.12 Beilstein Registry Number: 1702935 EC 번호: 211-563-9

등급 & 순도 ≥99.96 atom% D, contains 0.03 % (v/v) TMS

Synonyms

Acetone-d6|666-52-4|Acetone d6|Hexadeuteroacetone|(2H6)Acetone|Perdeuteroacetone|(CD3)2CO|1,1,1,3,3,3-hexadeuteriopropan-2-one|2-Propanone-1,1,1,3,3,3-D6|B0N19B53H8|MFCD00044635|2-Propanone-1,1,1,3,3,3-D6-|Acetone-d6, 99.5 atom % D|Acetone-d6, 99.9 atom %

Storage

Room temperature,Argon charged

Shipped In

Normal

개요

description：

Acetone-d6 is a deuterated NMR solvent containing 0.03% (v/v) TMS (tetramethylsilane). It is useful in NMR-based research and analyses. Its Infrared and Raman spectra have been analyzed. Pyrolysis and photolysis of acetone-d6 and methane mixtures have been investigated as a function of temperature. It has been reported to be prepared by reacting heavy water with propyne-d4 in the presence of mercury catalyst.

application：

Acetone-d6 may be used as an internal standard to detect aldehydes and acetone in water by headspace-solid-phase microextraction and gas chromatography-mass spectrometry.

사양

동의어

Acetone-d6 | 666-52-4 | Acetone d6 | Hexadeuteroacetone | (2H6)Acetone | Perdeuteroacetone | (CD3)2CO | 1,1,1,3,3,3-hexadeuteriopropan-2-one | 2-Propanone-1,1,1,3,3,3-D6 | B0N19B53H8 | MFCD00044635 | 2-Propanone-1,1,1,3,3,3-D6- | Acetone-d6, 99.5 atom % D | Acetone-d6, 99.9 atom %

사양 및 순도

≥99.96 atom% D, contains 0.03 % (v/v) TMS

보관 조건

Room temperature,Argon charged

배송

Normal

순수함

≥99.96 atom% D

이름과 식별자

Pubchem Sid

508813866

정식 스마일

CC(=O)C

IUPAC Name

1,1,1,3,3,3-hexadeuteriopropan-2-one

InChIKey

CSCPPACGZOOCGX-WFGJKAKNSA-N

INCHI

1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3

이성체 SMILES

[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]

WGK 독일

3

대체 CAS

67-64-1

UN 번호

1090

포장 그룹

II

분자량

64.12

Beilstein

1702935

Reaxy-Rn

635680

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635680&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: Ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• External Descriptors: propanone - deuterated compound

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

• 감도: Moisture sensitive
• 굴절률: 1.36
• 발화점(°F): -2.2 °F
• 발화점(°C): -19°C
• 끓는점(°C): 55.5 °C
• 녹는점(°C): −93.8 °C
• 분자량: 64.120 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 64.0795 Da
• Monoisotopic Mass: 64.0795 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 4
• Formal Charge: 0
• Complexity: 26.300
• Isotope Atom Count: 6
• 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