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60835-73-6 molecular structure
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2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine-15-carbaldehyde

ChemBase ID: 151214
Molecular Formular: C15H20O6
Molecular Mass: 296.3157
Monoisotopic Mass: 296.12598836
SMILES and InChIs

SMILES:
c1cc2c(cc1C=O)OCCOCCOCCOCCO2
Canonical SMILES:
O=Cc1ccc2c(c1)OCCOCCOCCOCCO2
InChI:
InChI=1S/C15H20O6/c16-12-13-1-2-14-15(11-13)21-10-8-19-6-4-17-3-5-18-7-9-20-14/h1-2,11-12H,3-10H2
InChIKey:
MBJIKIAWNPEHOR-UHFFFAOYSA-N

Cite this record

CBID:151214 http://www.chembase.cn/molecule-151214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine-15-carbaldehyde
IUPAC Traditional name
2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine-15-carbaldehyde
Synonyms
4′-Formylbenzo-15-crown-5
4′-甲酰苯并-15-冠-5
CAS Number
60835-73-6
MDL Number
MFCD00192180
Beilstein Number
1627198
PubChem SID
162245371
24866291
24871330
PubChem CID
324243

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 324243 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0579542  LogD (pH = 7.4) 1.0579542 
Log P 1.0579542  Molar Refractivity 76.7299 cm3
Polarizability 29.722511 Å3 Polar Surface Area 63.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~80 °C expand Show data source
78-81 °C(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
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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C15H20O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 419974 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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