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2442-61-7 molecular structure
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1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate

ChemBase ID: 105147
Molecular Formular: C39H72O5
Molecular Mass: 620.98598
Monoisotopic Mass: 620.5379754
SMILES and InChIs

SMILES:
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/CCCCCCCC
Canonical SMILES:
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)CO
InChI:
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3
InChIKey:
AFSHUZFNMVJNKX-UHFFFAOYSA-N

Cite this record

CBID:105147 http://www.chembase.cn/molecule-105147.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate
IUPAC Traditional name
1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate
Synonyms
(9Z)-9-Octadecenoic acid 1,1′-[1-(hydroxymethyl)-1,2-ethanediyl] ester
DG(18:1(9Z)/18:1(9Z)/0:0)[rac]
(±)-1,2-Diolein
1,2-Di(cis-9-octadecenoyl)-rac-glycerol
rac-1,2-Dioleoylglycerol
rac-Glycerol 1,2-dioleate
1,2-Dioleoyl-rac-glycerol
1,2-Dioleoyl-rac-glycerol (c18:1, [cis]-9)
1,2-Di[cis-9-octadecenoyl]-rac-glycerol
(±)-DIOLEOYLGLYCEROL (18:1)
(±)-1,2-二油精
1,2-二(顺式-9-油酰基)-rac-甘油
rac-1,2-二油酰基甘油
rac-甘油-1,2-二油酸酯
1,2-二油酰基-rac-甘油
CAS Number
2442-61-7
3738-74-7
MDL Number
MFCD00043031
Beilstein Number
1917687
PubChem SID
162093284
24894210
PubChem CID
5316909

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5316909 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.577784  H Acceptors
H Donor LogD (pH = 5.5) 13.057525 
LogD (pH = 7.4) 13.057525  Log P 13.057525 
Molar Refractivity 188.3361 cm3 Polarizability 74.24763 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds 36 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% expand Show data source
≥98.0% (TLC) expand Show data source
98% expand Show data source
Compostion
18:1, ≥99% (fatty acid) expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤3% 1,3-isomer expand Show data source
Shipped in
dry ice expand Show data source
Empirical Formula (Hill Notation)
C39H72O5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02158918 external link
Purity: 98%
Shipped in dry ice to minimize isomerization.
Sigma Aldrich - D8394 external link
Caution
Some isomerization may occur in storage or in solution.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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