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352431-38-0 molecular structure
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2-(2H5)ethyl(2H10)hexanoic acid

ChemBase ID: 135918
Molecular Formular: C8H16O2
Molecular Mass: 144.21144
Monoisotopic Mass: 144.11502975
SMILES and InChIs

SMILES:
CCCCC(C(=O)O)CC
Canonical SMILES:
CCCCC(C(=O)O)CC
InChI:
InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChIKey:
OBETXYAYXDNJHR-UHFFFAOYSA-N

Cite this record

CBID:135918 http://www.chembase.cn/molecule-135918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2H5)ethyl(2H10)hexanoic acid
IUPAC Traditional name
2-(2H5)ethyl(2H10)hexanoic acid
Synonyms
2-Ethylcaproic-d15 acid
2-Ethylhexanoic-d15 acid
2-乙基己酸-d15
异辛酸-d15
CAS Number
352431-38-0
MDL Number
MFCD01317419
PubChem SID
162230189
PubChem CID
71309490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
710709 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.144522  H Acceptors
H Donor LogD (pH = 5.5) 2.2845745 
LogD (pH = 7.4) 0.563084  Log P 2.7984512 
Molar Refractivity 40.2491 cm3 Polarizability 15.977569 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)
Boiling Point
228 °C expand Show data source
Flash Point
114 °C expand Show data source
237.2 °F expand Show data source
Density
0.996 g/mL at 25 °C expand Show data source
Mass Shift
M+15 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
63 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H361 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 159.00 by atom % calculation expand Show data source
Linear Formula
CD3(CD2)3CD(C2D5)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 710709 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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