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69120-02-1 molecular structure
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methyl (13Z)-icos-13-enoate

ChemBase ID: 131075
Molecular Formular: C21H40O2
Molecular Mass: 324.5411
Monoisotopic Mass: 324.30283052
SMILES and InChIs

SMILES:
CCCCCC/C=C\CCCCCCCCCCCC(=O)OC
Canonical SMILES:
CCCCCC/C=C\CCCCCCCCCCCC(=O)OC
InChI:
InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h8-9H,3-7,10-20H2,1-2H3/b9-8-
InChIKey:
XQXARCJTXXEQEX-HJWRWDBZSA-N

Cite this record

CBID:131075 http://www.chembase.cn/molecule-131075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (13Z)-icos-13-enoate
IUPAC Traditional name
methyl (13Z)-icos-13-enoate
Synonyms
cis-13-Eicosenoic acid methyl ester
CAS Number
69120-02-1
MDL Number
MFCD00058395
PubChem SID
24894517
162225353
PubChem CID
14122961

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E3512 external link Add to cart Please log in.
Data Source Data ID
PubChem 14122961 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.81883  LogD (pH = 7.4) 7.81883 
Log P 7.81883  Molar Refractivity 101.3733 cm3
Polarizability 39.96352 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 18  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 - E3512 external link
包装
Sealed ampule.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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