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4122-13-8 molecular structure
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(1-2H)acetaldehyde

ChemBase ID: 138067
Molecular Formular: C2H4O
Molecular Mass: 44.05256
Monoisotopic Mass: 44.02621475
SMILES and InChIs

SMILES:
C(=O)C
Canonical SMILES:
CC=O
InChI:
InChI=1S/C2H4O/c1-2-3/h2H,1H3
InChIKey:
IKHGUXGNUITLKF-UHFFFAOYSA-N

Cite this record

CBID:138067 http://www.chembase.cn/molecule-138067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-2H)acetaldehyde
IUPAC Traditional name
(1-2H)acetaldehyde
Synonyms
Acet(aldehyde-d)
氘代乙醛
CAS Number
4122-13-8
MDL Number
MFCD00064380
PubChem SID
162232325
PubChem CID
123208

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
176540 external link Add to cart Please log in.
Data Source Data ID
PubChem 123208 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.504691  H Acceptors
H Donor LogD (pH = 5.5) -0.38196197 
LogD (pH = 7.4) -0.381962  Log P -0.38196197 
Molar Refractivity 11.7183 cm3 Polarizability 4.4962726 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+1 expand Show data source
MSDS Link
Download expand Show data source
Isotopic Purity
≥98 atom % D expand Show data source
Linear Formula
CH3CDO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 176540 external link
Application
Used to study enzyme reductions.1
Packaging
Packaged in ampules

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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