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58454-02-7 molecular structure
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(1,2-13C2)hexanoic acid

ChemBase ID: 134673
Molecular Formular: C6H12O2
Molecular Mass: 118.14358968
Monoisotopic Mass: 118.0904393
SMILES and InChIs

SMILES:
CCCC[13CH2][13C](=O)O
Canonical SMILES:
CCCC[13CH2][13C](=O)O
InChI:
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/i5+1,6+1
InChIKey:
FUZZWVXGSFPDMH-MPOCSFTDSA-N

Cite this record

CBID:134673 http://www.chembase.cn/molecule-134673.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,2-13C2)hexanoic acid
IUPAC Traditional name
(1,2-13C2)hexanoic acid
Synonyms
Caproic acid-1,2-13C2
Hexanoic acid-1,2-13C2
羊油酸-1,2-13C2
己酸-1,2-13C2
CAS Number
58454-02-7
MDL Number
MFCD01075596
PubChem SID
162228949
PubChem CID
71308856

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
587877 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308856 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.090214  H Acceptors
H Donor LogD (pH = 5.5) 1.2586634 
LogD (pH = 7.4) -0.47558397  Log P 1.8108962 
Molar Refractivity 31.0736 cm3 Polarizability 12.306064 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
-3 °C(lit.) expand Show data source
Boiling Point
202-203 °C(lit.) expand Show data source
Flash Point
102 °C expand Show data source
215.6 °F expand Show data source
Density
0.943 g/mL at 25 °C expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2829 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
3 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 2829 8/PG 3 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 118.13 by atom % calculation expand Show data source
Linear Formula
CH3(CH2)313CH213CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 587877 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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