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34302-53-9 molecular structure
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ethyl octadec-6-enoate

ChemBase ID: 155243
Molecular Formular: C20H38O2
Molecular Mass: 310.51452
Monoisotopic Mass: 310.28718046
SMILES and InChIs

SMILES:
CCCCCCCCCCC/C=C/CCCCC(=O)OCC
Canonical SMILES:
CCCCCCCCCCC/C=C/CCCCC(=O)OCC
InChI:
InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h14-15H,3-13,16-19H2,1-2H3
InChIKey:
IKUZCNYUCLNCKN-UHFFFAOYSA-N

Cite this record

CBID:155243 http://www.chembase.cn/molecule-155243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl octadec-6-enoate
IUPAC Traditional name
ethyl octadec-6-enoate
Synonyms
Petroselaidic acid ethyl ester
Ethyl petroselaidate
CAS Number
34302-53-9
MDL Number
MFCD00056195
PubChem SID
24898633
162249381
PubChem CID
6292179

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P5401 external link Add to cart Please log in.
Data Source Data ID
PubChem 6292179 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.2865005  LogD (pH = 7.4) 7.2865005 
Log P 7.2865005  Molar Refractivity 96.9199 cm3
Polarizability 38.117664 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 17  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download 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
Empirical Formula (Hill Notation)
C20H38O2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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