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752190-79-7 molecular structure
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(1,2,3,4-13C4)butanoic acid

ChemBase ID: 136487
Molecular Formular: C4H8O2
Molecular Mass: 92.07573935
Monoisotopic Mass: 92.06584885
SMILES and InChIs

SMILES:
[13CH3][13CH2][13CH2][13C](=O)O
Canonical SMILES:
[13CH3][13CH2][13CH2][13C](=O)O
InChI:
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/i1+1,2+1,3+1,4+1
InChIKey:
FERIUCNNQQJTOY-JCDJMFQYSA-N

Cite this record

CBID:136487 http://www.chembase.cn/molecule-136487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,2,3,4-13C4)butanoic acid
IUPAC Traditional name
(1,2,3,4-13C4)butanoic acid
Synonyms
Butanoic acid-13C4
Butyric acid-13C4
丁酸-13C4
CAS Number
752190-79-7
MDL Number
MFCD19105625
PubChem SID
162230757
PubChem CID
16213394

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
723894 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213394 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9079223  H Acceptors
H Donor LogD (pH = 5.5) 0.23125745 
LogD (pH = 7.4) -1.5335919  Log P 0.9217588 
Molar Refractivity 21.8716 cm3 Polarizability 8.649612 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
-6--3 °C(lit.) expand Show data source
Boiling Point
162 °C(lit.) expand Show data source
Flash Point
161.6 °F expand Show data source
72 °C expand Show data source
Density
1.018 g/mL at 25 °C expand Show data source
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36-45 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
Purity
99% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 92.04 by atom % calculation expand Show data source
Linear Formula
13CH3(13CH2)213CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 723894 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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