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19905-58-9 molecular structure
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(2,2-2H2)octadecanoic acid

ChemBase ID: 146571
Molecular Formular: C18H36O2
Molecular Mass: 284.47724
Monoisotopic Mass: 284.27153039
SMILES and InChIs

SMILES:
C(CCCCCCCCCCCCCCCC)C(=O)O
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
InChIKey:
QIQXTHQIDYTFRH-UHFFFAOYSA-N

Cite this record

CBID:146571 http://www.chembase.cn/molecule-146571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,2-2H2)octadecanoic acid
IUPAC Traditional name
(2,2-2H2)octadecanoic acid
Synonyms
Octadecanoic acid-2,2-d2
Stearic acid-2,2-d2
十八烷酸-2,2-d2
硬脂酸-2,2-d2
CAS Number
19905-58-9
MDL Number
MFCD00053340
PubChem SID
24872806
162240765
PubChem CID
12346568

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
493155 external link Add to cart Please log in.
Data Source Data ID
PubChem 12346568 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 6.4899144 
LogD (pH = 7.4) 4.7307796  Log P 7.14572 
Molar Refractivity 86.2856 cm3 Polarizability 34.402832 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68-70 °C(lit.) expand Show data source
Boiling Point
361 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
38 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 286.48 by atom % calculation expand Show data source
Linear Formula
CH3(CH2)15CD2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 493155 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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