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70155-58-7 molecular structure
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2-oxo(2-13C)propanoic acid

ChemBase ID: 135713
Molecular Formular: C3H4O3
Molecular Mass: 89.05471484
Monoisotopic Mass: 89.01939883
SMILES and InChIs

SMILES:
C[13C](=O)C(=O)O
Canonical SMILES:
OC(=O)[13C](=O)C
InChI:
InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/i2+1
InChIKey:
LCTONWCANYUPML-VQEHIDDOSA-N

Cite this record

CBID:135713 http://www.chembase.cn/molecule-135713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo(2-13C)propanoic acid
IUPAC Traditional name
2-oxo(2-13C)propanoic acid
Synonyms
Pyruvic -2-13C acid
Pyruvic-2-13C acid (free acid)
丙酮酸-2-13C
丙酮酸-2-13C(游离酸)
CAS Number
70155-58-7
MDL Number
MFCD10567028
PubChem SID
162229986
PubChem CID
9833928

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
692670 external link Add to cart Please log in.
Data Source Data ID
PubChem 9833928 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9301233  H Acceptors
H Donor LogD (pH = 5.5) -2.4600048 
LogD (pH = 7.4) -3.4164543  Log P 0.06587395 
Molar Refractivity 17.9897 cm3 Polarizability 7.0247083 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
11-12 °C expand Show data source
Boiling Point
165 °C expand Show data source
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
Density
1.281 g/mL at 25 °C expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Purity
95% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 89.05 by atom % calculation expand Show data source
Linear Formula
CH313COCO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 692670 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.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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