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6212-69-7 molecular structure
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(1-13C)propanoic acid

ChemBase ID: 146037
Molecular Formular: C3H6O2
Molecular Mass: 75.07119484
Monoisotopic Mass: 75.04013427
SMILES and InChIs

SMILES:
CC[13C](=O)O
Canonical SMILES:
CC[13C](=O)O
InChI:
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/i3+1
InChIKey:
XBDQKXXYIPTUBI-LBPDFUHNSA-N

Cite this record

CBID:146037 http://www.chembase.cn/molecule-146037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-13C)propanoic acid
IUPAC Traditional name
(1-13C)propanoic acid
Synonyms
Propanoic acid-1-13C
Propionic acid-1-13C
甲基乙酸-1-13C
丙酸-1-13C
CAS Number
6212-69-7
MDL Number
MFCD00002757
PubChem SID
162240236
24857049
PubChem CID
12216717

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
282448 external link Add to cart Please log in.
Data Source Data ID
PubChem 12216717 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.754671  H Acceptors
H Donor LogD (pH = 5.5) -0.3392157 
LogD (pH = 7.4) -2.115821  Log P 0.47719014 
Molar Refractivity 17.2706 cm3 Polarizability 6.8326755 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
-24--23 °C(lit.) expand Show data source
Boiling Point
141 °C(lit.) expand Show data source
Flash Point
129.2 °F expand Show data source
54 °C expand Show data source
Density
0.993 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
3463 expand Show data source
MSDS Link
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
34 expand Show data source
Safety Statements
23-36-45 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 3463 8/PG 2 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 75.07 by atom % calculation expand Show data source
Linear Formula
CH3CH213CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 282448 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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