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538-24-9 molecular structure
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1,3-bis(dodecanoyloxy)propan-2-yl dodecanoate

ChemBase ID: 102909
Molecular Formular: C39H74O6
Molecular Mass: 639.00126
Monoisotopic Mass: 638.54854009
SMILES and InChIs

SMILES:
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
InChI:
InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3
InChIKey:
VMPHSYLJUKZBJJ-UHFFFAOYSA-N

Cite this record

CBID:102909 http://www.chembase.cn/molecule-102909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis(dodecanoyloxy)propan-2-yl dodecanoate
IUPAC Traditional name
1,3-bis(dodecanoyloxy)propan-2-yl dodecanoate
Synonyms
1,2,3-Tridodecanoylglycerol
1,2,3-Trilauroylglycerol
Glycerol trilaurate
Glyceryl trilaurate
Tridodecanoin
Glyceryl tridodecanoate
TRILAURIN
Trilaurin
Glyceryl tridodecanoate
CAS Number
538-24-9
EC Number
208-687-0
MDL Number
MFCD00026559
Beilstein Number
1730452
PubChem SID
24900235
162091240
PubChem CID
10851

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10851 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 13.589324  LogD (pH = 7.4) 13.589324 
Log P 13.589324  Molar Refractivity 186.0783 cm3
Polarizability 74.85563 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds 38  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
46.5 °C(lit.) expand Show data source
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
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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
~98% expand Show data source
~99% expand Show data source
≥97.0% (GC) expand Show data source
≥99% expand Show data source
≥99.0% (GC) expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
[CH3(CH2)10COOCH2]2CHOCO(CH2)10CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02105348 external link
Crystalline
Purity: ~99%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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