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1173021-77-6 molecular structure
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sodium 2-[(2,3-13C2)propyl](4,5-13C2)pentanoate

ChemBase ID: 134885
Molecular Formular: C8H15NaO2
Molecular Mass: 170.16388935
Monoisotopic Mass: 170.11039335
SMILES and InChIs

SMILES:
[13CH3][13CH2]CC(C[13CH2][13CH3])C(=O)[O-].[Na+]
Canonical SMILES:
[13CH3][13CH2]CC(C(=O)[O-])C[13CH2][13CH3].[Na+]
InChI:
InChI=1S/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1/i1+1,2+1,3+1,4+1;
InChIKey:
AEQFSUDEHCCHBT-UJNKEPEOSA-M

Cite this record

CBID:134885 http://www.chembase.cn/molecule-134885.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-[(2,3-13C2)propyl](4,5-13C2)pentanoate
IUPAC Traditional name
sodium 2-[(2,3-13C2)propyl](4,5-13C2)pentanoate
Synonyms
2-(Propyl-2,3-13C2)pentanoic-4,5-13C2 acid sodium salt
2-(丙基-2,3-13C2)戊酸-4,5-13C2 钠盐
CAS Number
1173021-77-6
MDL Number
MFCD08702895
PubChem SID
162229161
PubChem CID
71308960

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
630101 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308960 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.1443896  H Acceptors
H Donor LogD (pH = 5.5) 2.2844827 
LogD (pH = 7.4) 0.5629592  Log P 2.7984512 
Molar Refractivity 51.0862 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)
Boiling Point
220 °C(lit.) expand Show data source
Flash Point
111 °C expand Show data source
231.8 °F expand Show data source
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
61-22-36/37/38 expand Show data source
Safety Statements
53-23-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H319-H335-H360 expand Show data source
GHS Precautionary statements
P201-P261-P305 + P351 + P338-P308 + P313 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 148.18 by atom % calculation expand Show data source
Linear Formula
(13CH313CH2CH2)2CHCO2Na expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 630101 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

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