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201612-61-5 molecular structure
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sodium (1-13C)octanoate

ChemBase ID: 149554
Molecular Formular: C8H15NaO2
Molecular Mass: 167.18592484
Monoisotopic Mass: 167.10032884
SMILES and InChIs

SMILES:
CCCCCCC[13C](=O)[O-].[Na+]
Canonical SMILES:
CCCCCCC[13C](=O)[O-].[Na+]
InChI:
InChI=1S/C8H16O2.Na/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1/i8+1;
InChIKey:
BYKRNSHANADUFY-IYWRZBIASA-M

Cite this record

CBID:149554 http://www.chembase.cn/molecule-149554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (1-13C)octanoate
IUPAC Traditional name
sodium (1-13C)octanoate
Synonyms
Octanoic acid-1-13C sodium salt
Sodium octanoate-1-13C
辛酸-1-13C 钠盐
辛酸钠-1-13C
CAS Number
201612-61-5
MDL Number
MFCD00084072
PubChem SID
162243719
24872558
PubChem CID
23696284

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
490415 external link Add to cart Please log in.
Data Source Data ID
PubChem 23696284 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.192975  H Acceptors
H Donor LogD (pH = 5.5) 2.2191668 
LogD (pH = 7.4) 0.510514  Log P 2.7000334 
Molar Refractivity 51.1127 cm3 Polarizability 15.86637 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 167.19 by atom % calculation expand Show data source
Linear Formula
CH3(CH2)613CO2Na expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 490415 external link
Packaging
1 g in glass bottle
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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