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1487-51-0 molecular structure
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3-(benzyloxy)-2-hydroxypropyl hexadecanoate

ChemBase ID: 176180
Molecular Formular: C26H44O4
Molecular Mass: 420.62516
Monoisotopic Mass: 420.32395989
SMILES and InChIs

SMILES:
O(CC(COCc1ccccc1)O)C(=O)CCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(COCc1ccccc1)O
InChI:
InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(28)30-23-25(27)22-29-21-24-18-15-14-16-19-24/h14-16,18-19,25,27H,2-13,17,20-23H2,1H3
InChIKey:
KTMANQJLYZAYIP-UHFFFAOYSA-N

Cite this record

CBID:176180 http://www.chembase.cn/molecule-176180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(benzyloxy)-2-hydroxypropyl hexadecanoate
IUPAC Traditional name
3-(benzyloxy)-2-hydroxypropyl hexadecanoate
Synonyms
DL-Palmitic Acid 3-(Benzyloxy)-2-hydroxypropyl Ester
Hexadecanoic Acid 2-Hydroxy-3-(phenylmethoxy)propyl Ester
1-Palmitoyl-3-O-benzyl-rac-glycerol
CAS Number
1487-51-0
PubChem SID
164232090
PubChem CID
14012133

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P155000 external link Add to cart
PubChem 14012133 external link
Data Source Data ID Price
TRC
P155000 external link Add to cart Please log in.
Data Source Data ID
PubChem 14012133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.655127  H Acceptors
H Donor LogD (pH = 5.5) 7.4496393 
LogD (pH = 7.4) 7.4496393  Log P 7.4496393 
Molar Refractivity 123.4713 cm3 Polarizability 49.23909 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds 21 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Waxy Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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