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103-24-2 molecular structure
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1,9-bis(2-ethylhexyl) nonanedioate

ChemBase ID: 106941
Molecular Formular: C25H48O4
Molecular Mass: 412.64622
Monoisotopic Mass: 412.35526002
SMILES and InChIs

SMILES:
CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC
Canonical SMILES:
CCCCC(COC(=O)CCCCCCCC(=O)OCC(CCCC)CC)CC
InChI:
InChI=1S/C25H48O4/c1-5-9-16-22(7-3)20-28-24(26)18-14-12-11-13-15-19-25(27)29-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3
InChIKey:
ZDWGXBPVPXVXMQ-UHFFFAOYSA-N

Cite this record

CBID:106941 http://www.chembase.cn/molecule-106941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,9-bis(2-ethylhexyl) nonanedioate
IUPAC Traditional name
1,9-bis(2-ethylhexyl) nonanedioate
Synonyms
DI-2-ETHYLHEXYL AZELATE
CAS Number
103-24-2
EC Number
203-091-7
PubChem SID
162088792
PubChem CID
7642

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05201975 external link Add to cart Please log in.
Data Source Data ID
PubChem 7642 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.161304  LogD (pH = 7.4) 8.161304 
Log P 8.161304  Molar Refractivity 120.3766 cm3
Polarizability 48.304363 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 22  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
CM2000000 expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05201975 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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