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37910-77-3 molecular structure
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ethyl (13Z)-docos-13-enoate

ChemBase ID: 131463
Molecular Formular: C24H46O2
Molecular Mass: 366.62084
Monoisotopic Mass: 366.34978071
SMILES and InChIs

SMILES:
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC
Canonical SMILES:
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC
InChI:
InChI=1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h11-12H,3-10,13-23H2,1-2H3/b12-11-
InChIKey:
WFZQLUSOXHIVKL-QXMHVHEDSA-N

Cite this record

CBID:131463 http://www.chembase.cn/molecule-131463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (13Z)-docos-13-enoate
IUPAC Traditional name
ethyl (13Z)-docos-13-enoate
Synonyms
cis-13-Docosenoic acid ethyl ester
Ethyl erucate
CAS Number
37910-77-3
EC Number
253-712-0
MDL Number
MFCD00027405
PubChem SID
162225741
24894652
PubChem CID
5364508

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E7627 external link Add to cart Please log in.
Data Source Data ID
PubChem 5364508 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.064775  LogD (pH = 7.4) 9.064775 
Log P 9.064775  Molar Refractivity 115.3239 cm3
Polarizability 45.50164 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 21  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
liquid expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~99% (capillary GC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E7627 external link
Analysis Note
Sealed ampule Isomer content given on label.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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