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287111-12-0 molecular structure
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(1,12-13C2)dodecanoic acid

ChemBase ID: 134795
Molecular Formular: C12H24O2
Molecular Mass: 202.30306968
Monoisotopic Mass: 202.18433968
SMILES and InChIs

SMILES:
[13CH3]CCCCCCCCCC[13C](=O)O
Canonical SMILES:
[13CH3]CCCCCCCCCC[13C](=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)/i1+1,12+1
InChIKey:
POULHZVOKOAJMA-WVMORIOASA-N

Cite this record

CBID:134795 http://www.chembase.cn/molecule-134795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,12-13C2)dodecanoic acid
IUPAC Traditional name
(1,12-13C2)dodecanoic acid
Synonyms
Dodecanoic acid-1,12-13C2
Lauric acid-1,12-13C2
十二烷酸-1,12-13C2
月桂酸-1,12-13C2
CAS Number
287111-12-0
MDL Number
MFCD01075550
PubChem SID
162229071
PubChem CID
71308916

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
586382 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308916 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
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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 202.30 by atom % calculation expand Show data source
Linear Formula
13CH3(CH2)1013CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 586382 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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