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20603-00-3 molecular structure
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2-(azepan-1-yl)ethan-1-ol

ChemBase ID: 110316
Molecular Formular: C8H17NO
Molecular Mass: 143.22668
Monoisotopic Mass: 143.13101417
SMILES and InChIs

SMILES:
OCCN1CCCCCC1
Canonical SMILES:
OCCN1CCCCCC1
InChI:
InChI=1S/C8H17NO/c10-8-7-9-5-3-1-2-4-6-9/h10H,1-8H2
InChIKey:
VMRYMOMQCYSPHS-UHFFFAOYSA-N

Cite this record

CBID:110316 http://www.chembase.cn/molecule-110316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(azepan-1-yl)ethan-1-ol
IUPAC Traditional name
2-(azepan-1-yl)ethanol
Synonyms
2-(Hexamethyleneimino)ethanol
1-(2-Hydroxyethyl)hexahydro-1H-azepine
N-(2-Hydroxyethyl)hexamethyleneimine
2(N-HEXAMETHYLENEIMINO)ETHANOL
N-(2-羟乙基)六亚甲二胺
CAS Number
20603-00-3
EC Number
243-915-2
MDL Number
MFCD00020988
Beilstein Number
104110
PubChem SID
162095822
PubChem CID
88615

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 88615 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.593283  H Acceptors
H Donor LogD (pH = 5.5) -2.6510818 
LogD (pH = 7.4) -1.6362643  Log P 0.7950022 
Molar Refractivity 43.0234 cm3 Polarizability 16.88203 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
114-115°C/23mm expand Show data source
Density
0.971 expand Show data source
Refractive Index
1.4840 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN2735 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05214523 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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