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64118-39-4 molecular structure
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(2,2-2H2)dodecanoic acid

ChemBase ID: 138701
Molecular Formular: C12H24O2
Molecular Mass: 200.31776
Monoisotopic Mass: 200.17763001
SMILES and InChIs

SMILES:
C(CCCCCCCCCC)C(=O)O
Canonical SMILES:
CCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
InChIKey:
POULHZVOKOAJMA-UHFFFAOYSA-N

Cite this record

CBID:138701 http://www.chembase.cn/molecule-138701.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,2-2H2)dodecanoic acid
IUPAC Traditional name
(2,2-2H2)dodecanoic acid
Synonyms
Dodecanoic acid-2,2-d2
Lauric-2,2-d2 acid
十二烷酸-2,2-d2
月桂酸-2,2-d2
CAS Number
64118-39-4
MDL Number
MFCD00053326
PubChem SID
162232952
24872459
PubChem CID
12227348

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
489166 external link Add to cart Please log in.
Data Source Data ID
PubChem 12227348 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 3.8225026 
LogD (pH = 7.4) 2.0633676  Log P 4.478308 
Molar Refractivity 58.6796 cm3 Polarizability 23.339931 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
44-46 °C(lit.) expand Show data source
Boiling Point
225 °C/100 mmHg(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
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 202.31 by atom % calculation expand Show data source
Linear Formula
CH3(CH2)9CD2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 489166 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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