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1173097-64-7 molecular structure
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(1,2,3,7,8,9,10-13C7)octadec-9-enoic acid

ChemBase ID: 135939
Molecular Formular: C18H34O2
Molecular Mass: 289.40994387
Monoisotopic Mass: 289.27936419
SMILES and InChIs

SMILES:
CCCCCCCC/[13CH]=[13CH]/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)O
Canonical SMILES:
CCCCCCCC/[13CH]=[13CH]/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)O
InChI:
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/i9+1,10+1,11+1,12+1,16+1,17+1,18+1
InChIKey:
ZQPPMHVWECSIRJ-DDUQLLMQSA-N

Cite this record

CBID:135939 http://www.chembase.cn/molecule-135939.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,2,3,7,8,9,10-13C7)octadec-9-enoic acid
IUPAC Traditional name
(1,2,3,7,8,9,10-13C7)octadec-9-enoic acid
Synonyms
Oleic acid-1,2,3,7,8,9,10-13C7
油酸-1,2,3,7,8,9,10-13C7
CAS Number
1173097-64-7
MDL Number
MFCD08702940
PubChem SID
162230210
PubChem CID
71309501

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
646458 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309501 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9881673  H Acceptors
H Donor LogD (pH = 5.5) 6.155865 
LogD (pH = 7.4) 4.4022083  Log P 6.783798 
Molar Refractivity 87.4022 cm3 Polarizability 34.16541 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
13.4 °C(lit.) expand Show data source
Boiling Point
192-195 °C/1.2 mmHg(lit.) expand Show data source
Density
0.912 g/mL at 25 °C expand Show data source
Mass Shift
M+7 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
1 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
Storage Temperature
-20°C expand Show data source
Purity
96% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 289.37 by atom % calculation expand Show data source
Linear Formula
CH3(CH2)713CH=13CH13CH213CH2(CH2)313CH213CH213CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 646458 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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