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83585-56-2 molecular structure
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1,4,7,10,13-pentaoxacyclopentadecan-2-ylmethanamine

ChemBase ID: 151186
Molecular Formular: C11H23NO5
Molecular Mass: 249.30402
Monoisotopic Mass: 249.15762284
SMILES and InChIs

SMILES:
C1COCCOCC(OCCOCCO1)CN
Canonical SMILES:
NCC1COCCOCCOCCOCCO1
InChI:
InChI=1S/C11H23NO5/c12-9-11-10-16-6-5-14-2-1-13-3-4-15-7-8-17-11/h11H,1-10,12H2
InChIKey:
AGNCFNQAIMILOU-UHFFFAOYSA-N

Cite this record

CBID:151186 http://www.chembase.cn/molecule-151186.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-ylmethanamine
IUPAC Traditional name
1,4,7,10,13-pentaoxacyclopentadecan-2-ylmethanamine
Synonyms
1,4,7,10,13-Pentaoxacyclopentadecane-2-methanamine
2-Aminomethyl-15-crown-5
2-氨基甲基-15-冠-5
CAS Number
83585-56-2
MDL Number
MFCD00191740
Beilstein Number
4671177
PubChem SID
24846179
24864226
162245343
PubChem CID
5204231

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5204231 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.9513462  LogD (pH = 7.4) -2.9487157 
Log P -0.9720943  Molar Refractivity 62.8375 cm3
Polarizability 25.32042 Å3 Polar Surface Area 72.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
115 °C/0.08 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.134 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.48(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
26-37/39 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
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
≥95.0% (GC) expand Show data source
95% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C11H23NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 388416 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Sigma Aldrich - 08432 external link
Other Notes
Lariat ether used for the synthesis of derivatives1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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