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285977-76-6 molecular structure
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(2-13C)acetic acid

ChemBase ID: 134547
Molecular Formular: C2H4O2
Molecular Mass: 61.04461484
Monoisotopic Mass: 61.02448421
SMILES and InChIs

SMILES:
[13CH3]C(=O)O
Canonical SMILES:
[13CH3]C(=O)O
InChI:
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1+1
InChIKey:
QTBSBXVTEAMEQO-OUBTZVSYSA-N

Cite this record

CBID:134547 http://www.chembase.cn/molecule-134547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-13C)acetic acid
IUPAC Traditional name
(13C)acetic acid
Synonyms
Acetic acid-2-13C
Acetic acid-2-13C,d4
乙酸-2-13C
乙酸-2-13C,d4
CAS Number
285977-76-6
1563-80-0
MDL Number
MFCD00055805
MFCD00074856
PubChem SID
162228823
24856876
PubChem CID
12220504

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12220504 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.54344  H Acceptors
H Donor LogD (pH = 5.5) -1.2242727 
LogD (pH = 7.4) -2.9968748  Log P -0.22334571 
Molar Refractivity 12.6437 cm3 Polarizability 5.030792 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
16.2 °C(lit.) expand Show data source
Boiling Point
117-118 °C(lit.) expand Show data source
Flash Point
104 °F expand Show data source
40 °C expand Show data source
Density
1.066 g/mL at 25 °C expand Show data source
1.136 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.372(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
M+5 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2789 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
10-35 expand Show data source
Safety Statements
23-26-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 2789 8/PG 2 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
99 atom % 13C expand Show data source
Mol. Weight
mol wt 61.04 by atom % calculation expand Show data source
mol wt 64.99 by atom % calculation expand Show data source
Linear Formula
13CD3CO2D expand Show data source
13CH3CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 577855 external link
Packaging
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.
Sigma Aldrich - 279307 external link
Packaging
1 g in ampule
250 mg 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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