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102783-66-4 molecular structure
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2-hydroxy-3-(pentadecanoyloxy)propyl pentadecanoate

ChemBase ID: 155440
Molecular Formular: C33H64O5
Molecular Mass: 540.85826
Monoisotopic Mass: 540.47537515
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)O
Canonical SMILES:
CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)O
InChI:
InChI=1S/C33H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-29-31(34)30-38-33(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,34H,3-30H2,1-2H3
InChIKey:
HZEBMMLXOCVJNI-UHFFFAOYSA-N

Cite this record

CBID:155440 http://www.chembase.cn/molecule-155440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-3-(pentadecanoyloxy)propyl pentadecanoate
IUPAC Traditional name
2-hydroxy-3-(pentadecanoyloxy)propyl pentadecanoate
Synonyms
1,3-Dipentadecanoylglycerol
1,3-Dipentadecanoin (C15:0)
CAS Number
102783-66-4
MDL Number
MFCD00056203
PubChem SID
24894217
162249578
PubChem CID
4168728

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D8508 external link Add to cart Please log in.
Data Source Data ID
PubChem 4168728 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.631222  H Acceptors
H Donor LogD (pH = 5.5) 11.113956 
LogD (pH = 7.4) 11.113956  Log P 11.113956 
Molar Refractivity 158.4969 cm3 Polarizability 63.66055 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds 32 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
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
Purity
≥99% expand Show data source
Empirical Formula (Hill Notation)
C33H64O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D8508 external link
Quality
May contain a small amount of 1,2-isomer

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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