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555-45-3 molecular structure
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1,3-bis(tetradecanoyloxy)propan-2-yl tetradecanoate

ChemBase ID: 102863
Molecular Formular: C45H86O6
Molecular Mass: 723.16074
Monoisotopic Mass: 722.64244047
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
InChI:
InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3
InChIKey:
DUXYWXYOBMKGIN-UHFFFAOYSA-N

Cite this record

CBID:102863 http://www.chembase.cn/molecule-102863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis(tetradecanoyloxy)propan-2-yl tetradecanoate
IUPAC Traditional name
trimyristin
Synonyms
1,2,3-Tritetradecanoyl-rac-glycerol
Glycerol trimyristate
Glyceryl trimyristate
TRIMYRISTIN
1,2,3-Tritetradecanoylglycerol
Trimyristin
Glyceryl trimyristate
CAS Number
555-45-3
EC Number
209-099-7
MDL Number
MFCD00036229
Beilstein Number
1718242
PubChem SID
24900261
162088773
PubChem CID
11148

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11148 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 16.256735  LogD (pH = 7.4) 16.256735 
Log P 16.256735  Molar Refractivity 213.6843 cm3
Polarizability 85.9175 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds 44  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56-57 °C(lit.) expand Show data source
Storage Condition
0°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
nwg expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
~99% expand Show data source
≥97.0% (GC) expand Show data source
≥99% expand Show data source
≥99.0% (GC) expand Show data source
Grade
puriss. expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
[CH3(CH2)12COOCH2]2CHOCO(CH2)12CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02104794 external link
Crystalline
Purity: ~99%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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