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75507-25-4 molecular structure
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1,4,7,10,13-pentaoxacyclopentadecan-2-ylmethanol

ChemBase ID: 75107
Molecular Formular: C11H22O6
Molecular Mass: 250.28878
Monoisotopic Mass: 250.14163842
SMILES and InChIs

SMILES:
O1CCOC(COCCOCCOCC1)CO
Canonical SMILES:
OCC1COCCOCCOCCOCCO1
InChI:
InChI=1S/C11H22O6/c12-9-11-10-16-6-5-14-2-1-13-3-4-15-7-8-17-11/h11-12H,1-10H2
InChIKey:
YHIQMMGCRYKJLB-UHFFFAOYSA-N

Cite this record

CBID:75107 http://www.chembase.cn/molecule-75107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4,7,10,13-pentaoxacyclopentadecan-2-ylmethanol
IUPAC Traditional name
1,4,7,10,13-pentaoxacyclopentadecan-2-ylmethanol
Synonyms
1,4,7,10,13-Pentaoxacyclopentadecane-2-methanol
2-Hydroxymethyl-15-crown-5
2-(Hydroxymethyl)-15-crown-5-ether
2-羟基甲基-15-冠-5
1,4,7,10,13-五氧杂环十五烷-2-甲醇
2-羟甲基-15-冠-5
CAS Number
75507-25-4
EC Number
278-222-4
MDL Number
MFCD00192215
Beilstein Number
3589706
PubChem SID
162040025
24879542
24864227
PubChem CID
2733744

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.602924  H Acceptors
H Donor LogD (pH = 5.5) -0.8652125 
LogD (pH = 7.4) -0.8652125  Log P -0.8652125 
Molar Refractivity 61.18 cm3 Polarizability 24.4665 Å3
Polar Surface Area 66.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Liquid expand Show data source
liquid (clear, viscous) expand Show data source
Boiling Point
135 °C/1.5 mmHg(lit.) expand Show data source
135°C/1.5mm 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
1.175 expand Show data source
1.175 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.479 expand Show data source
n20/D 1.479(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C11H22O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 388424 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Sigma Aldrich - 55630 external link
Other Notes
Building block for preparing modified crowns, e.g. lariat ethers1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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