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2634-45-9 molecular structure
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butyl octadeca-9,12-dienoate

ChemBase ID: 107167
Molecular Formular: C22H40O2
Molecular Mass: 336.5518
Monoisotopic Mass: 336.30283052
SMILES and InChIs

SMILES:
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCCC
Canonical SMILES:
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCCC
InChI:
InChI=1S/C22H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h9-10,12-13H,3-8,11,14-21H2,1-2H3
InChIKey:
SVGGKWILBMPIJV-UHFFFAOYSA-N

Cite this record

CBID:107167 http://www.chembase.cn/molecule-107167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
butyl octadeca-9,12-dienoate
IUPAC Traditional name
butyl octadeca-9,12-dienoate
Synonyms
n-BUTYL LINOLEATE
CAS Number
2634-45-9
PubChem SID
162093006
PubChem CID
13084196

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05202810 external link Add to cart Please log in.
Data Source Data ID
PubChem 13084196 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.8916698  LogD (pH = 7.4) 7.8916698 
Log P 7.8916698  Molar Refractivity 107.1615 cm3
Polarizability 41.574333 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 18  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05202810 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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