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2615-15-8 molecular structure
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3,6,9,12,15-pentaoxaheptadecane-1,17-diol

ChemBase ID: 145141
Molecular Formular: C12H26O7
Molecular Mass: 282.33064
Monoisotopic Mass: 282.16785317
SMILES and InChIs

SMILES:
C(COCCOCCOCCOCCOCCO)O
Canonical SMILES:
OCCOCCOCCOCCOCCOCCO
InChI:
InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2
InChIKey:
IIRDTKBZINWQAW-UHFFFAOYSA-N

Cite this record

CBID:145141 http://www.chembase.cn/molecule-145141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6,9,12,15-pentaoxaheptadecane-1,17-diol
IUPAC Traditional name
polyethylene glycol 300
Synonyms
3,6,9,12,15-Pentaoxaheptadecane-1,17-diol
Hexaethylene glycol
六聚乙二醇
六甘醇
六聚乙二醇
CAS Number
2615-15-8
EC Number
220-045-1
MDL Number
MFCD00002877
Beilstein Number
1638281
PubChem SID
162239351
24874129
24855697
PubChem CID
17472

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17472 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.820126  H Acceptors
H Donor LogD (pH = 5.5) -1.4435567 
LogD (pH = 7.4) -1.4435567  Log P -1.4435567 
Molar Refractivity 69.7711 cm3 Polarizability 27.67533 Å3
Polar Surface Area 86.61 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
5-7 °C(lit.) expand Show data source
5-7°C expand Show data source
Boiling Point
216-217°C/4mm expand Show data source
217 °C/4 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.123 expand Show data source
1.127 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4640 expand Show data source
n20/D 1.465 expand Show data source
n20/D 1.465(lit.) expand Show data source
RTECS
MM3670000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥95.0% (GC) expand Show data source
96% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Mol. Weight
average Mn 300 expand Show data source
Linear Formula
H(OCH2CH2)6OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 259268 external link
Application
Substrate employed in the synthesis of binaphthol-based macrocyclic ethers using intramolecular oxidative coupling with CuCl(OH)-TMEDA.1
Packaging
5, 25 g in poly bottle
Sigma Aldrich - 52041 external link
Other Notes
Important starting material for preparing macrocyclic polyethers1; building block in the synthesis of surfactants2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Complexing solvent analogous to the crown ethers (see Appendix 2). For a study of binding profiles as a function of chain length, see: J. Org. Chem., 48, 2837 (1983).
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PATENTS

PATENTS

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INTERNET

INTERNET

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