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1632-98-0 molecular structure
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(1,2-13C2)acetaldehyde

ChemBase ID: 146895
Molecular Formular: C2H4O
Molecular Mass: 46.03786968
Monoisotopic Mass: 46.03292442
SMILES and InChIs

SMILES:
[13CH3][13CH]=O
Canonical SMILES:
[13CH3][13CH]=O
InChI:
InChI=1S/C2H4O/c1-2-3/h2H,1H3/i1+1,2+1
InChIKey:
IKHGUXGNUITLKF-ZDOIIHCHSA-N

Cite this record

CBID:146895 http://www.chembase.cn/molecule-146895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,2-13C2)acetaldehyde
IUPAC Traditional name
(1,2-13C2)acetaldehyde
Synonyms
Acetaldehyde-13C2
乙醛-13C2
CAS Number
1632-98-0
EC Number
200-836-8
MDL Number
MFCD00143529
PubChem SID
24877809
162241087
PubChem CID
10942333

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
531227 external link Add to cart Please log in.
Data Source Data ID
PubChem 10942333 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)
Melting Point
-125 °C(lit.) expand Show data source
Boiling Point
21 °C(lit.) expand Show data source
Flash Point
-40 °C expand Show data source
-40 °F expand Show data source
Density
0.820 g/mL at 25 °C expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Highly flammable Highly flammable (F+) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1089 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
12-36/37-40 expand Show data source
Safety Statements
16-33-36/37 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H224-H319-H335-H351 expand Show data source
GHS Precautionary statements
P210-P261-P281-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1089 3/PG 1 expand Show data source
Storage Temperature
-20°C expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 46.02 by atom % calculation expand Show data source
Linear Formula
13CH313CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 531227 external link
Packaging
1 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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