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25496-72-4 molecular structure
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2,3-dihydroxypropyl octadec-9-enoate

ChemBase ID: 102879
Molecular Formular: C21H40O4
Molecular Mass: 356.5399
Monoisotopic Mass: 356.29265976
SMILES and InChIs

SMILES:
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)CO
Canonical SMILES:
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)O
InChI:
InChI=1S/C21H40O4/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/h9-10,20,22-23H,2-8,11-19H2,1H3
InChIKey:
RZRNAYUHWVFMIP-UHFFFAOYSA-N

Cite this record

CBID:102879 http://www.chembase.cn/molecule-102879.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydroxypropyl octadec-9-enoate
IUPAC Traditional name
2,3-dihydroxypropyl octadec-9-enoate
Synonyms
Monoolein
1-(cis-9-Octadecenoyl)-rac-glycerol
rac-Glycerol 1-monooleate
DL-α-Monoolein
Glyceryl cis-9-octadecenoate
GLYCERYL MONOOLEATE
1-MONOOLEOYL-rac-GLYCEROL
DL-α-Monoolein
1-Oleoyl-rac-glycerol
1-(顺式-9-油酰基)-rac-甘油
rac-甘油 1-单油酸酯
DL-α-甘油单油酸酯
甘油单油酸酯
顺式-9-油酸甘油酯
1-油酰基-rac-甘油
CAS Number
25496-72-4
111-03-5
EC Number
203-827-7
247-038-6
MDL Number
MFCD00042735
Beilstein Number
1728976
PubChem SID
24873291
162088775
PubChem CID
5364833

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.619246  H Acceptors
H Donor LogD (pH = 5.5) 5.6092553 
LogD (pH = 7.4) 5.6092553  Log P 5.609256 
Molar Refractivity 104.4261 cm3 Polarizability 41.16768 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
chloroform: soluble50 mg/mL, clear, colorless expand Show data source
Melting Point
35.5°C expand Show data source
35-37 °C expand Show data source
Boiling Point
239°C expand Show data source
Flash Point
154 °C expand Show data source
180°C expand Show data source
309.2 °F expand Show data source
Density
0.942 g/ml expand Show data source
Storage Condition
0°C expand Show data source
RTECS
RK1300000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
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German water hazard class
1 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
~40% (TLC) expand Show data source
~99% expand Show data source
≥99.0% (TLC) expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
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Description
non-ionic expand Show data source
Impurities
15-40% diglyceride expand Show data source
15-40% triglyceride expand Show data source
Linear Formula
CH3(CH2)7CH=CH(CH2)7COOCH2CHOHCH2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02195331 external link
Purity: ~99%
Monoglyceride Lipid
Sigma Aldrich - 49960 external link
Packaging
1 kg in glass bottle
250 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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