Ethyl alcohol-d6
Basic information
- CAS
1516-08-1- Standard SMILES
[2H]OC([2H])([2H])C([2H])([2H])[2H]- InChIKey
LFQSCWFLJHTTHZ-LIDOUZCJSA-N- Molecular formula
- C2H6O
- Average molar mass
- 52.11 g/mol
- Monoisotopic mass
- 52.07952529
Overview
Ethanol-d6 is a volatile organic compound, a member of ethanols, an alkyl alcohol and a deuterated compound. It has a role as a NMR solvent.
Names & identifiers
- Preferred name
- Ethyl alcohol-d6
- IUPAC
- 1,1,1,2,2-pentadeuterio-2-deuteriooxyethane
- English name
- Ethanol-d6
- Molecular formula
- C2D6O
- Molecular weight
- 52.11
Names & synonyms
Ethanol-d6(2H6)EthanolHexadeuteroethanolEthanolD6[2H6]ethanolEINECS 216-162-2Ethyl alcohol-d6Ethyld5 alcoholdRefChem:596082216-162-21516-08-1ETHANOL-D6 (9CI)
Show more names
absoluteD6-EthanolhexaethanolPerdeuteroethanolEthanolD6>99%1x5mlEthanolD6>99%2x1ml
deuterated ethanol1,1,1,2,2-pentadeuterio-2-deuteriooxyethaneEthanol D6 anhydrousMFCD00051020Ethyl-d5 alcohol-dEthanol D6Ethanol D6 >99%C2D6O
Database identifiers
- CAS
1516-08-1- PubChem CID
- 102138
- DTXSID
DTXSID80934298- ChEBI
CHEBI:193043- EC Number
- 216-162-2
- Nikkaji
- J206.722F
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 3
- Formal charge
- 0
- Complexity
- 2.8
Experimental & physicochemical properties
SolventsSolvents -> Alcohols (<C12)
Physical DescriptionLiquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -130 °C · -130 °C(lit.)
- Boiling point
- 78 · 78,5°C
- Density
- 0.892 g/mL · 0.892 g/mL at 25 °C
- refractive index
- 20 · n20/D 1.358(lit.)
- Flash point
- 48 °F · 48 °F
- storage temp.
- Flammables area
- solubility
- All Organic Solvents
- form
- Liquid
- color
- Colorless
- Specific Gravity
- 0.91 · 0.91
- Solvent Residual Peak
- 1 H · 1H NMR：5.19 ppm (s), 3.56 ppm (s), 1.11 ppm (m)13C NMR：56.96 ppm (CH₂, quint), 17.31 ppm (CH₃, sept)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Ethanol-d6
Ethanol-D6: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Ethanol-d6: Human health tier I assessment
Hazards SummaryMay cause CNS depression and heart damage; [Sigma-Aldrich MSDS] See Ethyl alcohol.
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- wgk
- 1
- ridadr
- UN 1170 3/PG 2
- hs_code
- 28459000
- Toxicity
- LD50 orally in Rabbit: 6200 mg/kg
- risk_code
- 11
- Signal word
Chemistry & industry
Applications
UsesEthanol-d_6, is employed as an NMR solvent. It is used as pharmaceutical intermediate.
General DescriptionEthanol-d6 is a deuterated derivative of ethanol. It has an isotopic purity of 99.5atom%D. It is a standard purity solvent suitable for routine NMR analyses (conducted at ambient temperatures where quality is less critical).
Preparation methods
PreparationResearchers have disclosed a method for preparing ETHANOL-D6, which includes the following steps: mixing an ethoxylated compound with heavy water and then subjecting the mixture to a hydrolysis reaction under a protective atmosphere to obtain ETHANOL-D6. This method has advantages such as inexpensive and readily available raw materials, mild reaction conditions, few side reactions, and simple process equipment and operation. Furthermore, when using ethyl silicate as a raw material, the byproduct is economically valuable silica, resulting in high overall economic benefits and broad industrial application prospects.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: Ethanol-d6 is a deuterated compound, a volatile organic compound, an alkyl alcohol and a member of ethanols.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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