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22610-61-3 molecular structure
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(2S)-2,3-dihydroxypropyl octadecanoate

ChemBase ID: 177872
Molecular Formular: C21H42O4
Molecular Mass: 358.55578
Monoisotopic Mass: 358.30830982
SMILES and InChIs

SMILES:
OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)O
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O
InChI:
InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1
InChIKey:
VBICKXHEKHSIBG-FQEVSTJZSA-N

Cite this record

CBID:177872 http://www.chembase.cn/molecule-177872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2,3-dihydroxypropyl octadecanoate
IUPAC Traditional name
(2S)-2,3-dihydroxypropyl octadecanoate
Synonyms
Octadecanoic Acid (2S)-2,3-Dihydroxypropyl Ester
L-(+)-1-Monostearin
1-O-Octadecanoyl-2n-glycerol
1-Stearoyl-sn-glycerol
CAS Number
22610-61-3
PubChem SID
164233782
PubChem CID
15560610

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC S686565 external link Add to cart
PubChem 15560610 external link
Data Source Data ID Price
TRC
S686565 external link Add to cart Please log in.
Data Source Data ID
PubChem 15560610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.619246  H Acceptors
H Donor LogD (pH = 5.5) 5.971177 
LogD (pH = 7.4) 5.971177  Log P 5.971177 
Molar Refractivity 103.3095 cm3 Polarizability 41.40864 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds 20 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S686565 external link
1-O-Octadecanoyl-sn-glycerol is a monoacylglycerol (MAG) based saturated fatty acid derivative.

REFERENCES

REFERENCES

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  • • Garcia, P. et al.: J. Sep. Sci., 34, 999 (2011)
  • • Takagi, T. et al.: LIpids, 25, 398 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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