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17598-93-5 molecular structure
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3-(decanoyloxy)-2-hydroxypropyl decanoate

ChemBase ID: 131046
Molecular Formular: C23H44O5
Molecular Mass: 400.59246
Monoisotopic Mass: 400.31887451
SMILES and InChIs

SMILES:
CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)O
Canonical SMILES:
CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)O
InChI:
InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-19-21(24)20-28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3
InChIKey:
BPYWNJQNVNYQSQ-UHFFFAOYSA-N

Cite this record

CBID:131046 http://www.chembase.cn/molecule-131046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(decanoyloxy)-2-hydroxypropyl decanoate
IUPAC Traditional name
3-(decanoyloxy)-2-hydroxypropyl decanoate
Synonyms
1,3-Dicaprinoylglycerol
1,3-Didecanoylglycerol
1,3-Dicaprin
Glycerol 1,3-didecanoate
CAS Number
17598-93-5
MDL Number
MFCD00056328
Beilstein Number
1805195
PubChem SID
24894015
162225324
PubChem CID
104665

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D6264 external link Add to cart Please log in.
Data Source Data ID
PubChem 104665 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.631222  H Acceptors
H Donor LogD (pH = 5.5) 6.6682696 
LogD (pH = 7.4) 6.6682696  Log P 6.6682696 
Molar Refractivity 112.4869 cm3 Polarizability 45.23985 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds 22 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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