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165253-31-6 molecular structure
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oxolan-3-ylmethanamine

ChemBase ID: 63869
Molecular Formular: C5H11NO
Molecular Mass: 101.14694
Monoisotopic Mass: 101.08406398
SMILES and InChIs

SMILES:
C1COCC1CN
Canonical SMILES:
NCC1COCC1
InChI:
InChI=1S/C5H11NO/c6-3-5-1-2-7-4-5/h5H,1-4,6H2
InChIKey:
CINJIXGRSTYIHP-UHFFFAOYSA-N

Cite this record

CBID:63869 http://www.chembase.cn/molecule-63869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
oxolan-3-ylmethanamine
IUPAC Traditional name
oxolan-3-ylmethanamine
Synonyms
3-(Aminomethyl)tetrahydrofuran
(Tetrahydrofuran-3-yl)methanamine
(Tetrahydrofur-3-yl)methylamine
3-(Aminomethyl)oxolane
3-(Aminomethyl)tetrahydrofuran
(tetrahydro-3-furanylmethyl)amine
1-tetrahydrofuran-3-ylmethanamine
CAS Number
165253-31-6
MDL Number
MFCD08234925
PubChem SID
162029608
PubChem CID
10898660

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.6294296  LogD (pH = 7.4) -3.1749508 
Log P -0.60668397  Molar Refractivity 28.5125 cm3
Polarizability 11.428371 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
65°C expand Show data source
Flash Point
136.4 °F expand Show data source
58 °C expand Show data source
58.9°C expand Show data source
Density
0.992 expand Show data source
0.992 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.462 expand Show data source
Hydrophobicity(logP)
-0.842 expand Show data source
Storage Warning
Flammable/Corrosive/Air Sensitive/Store under Argon expand Show data source
IRRITANT 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
10-37/38-41 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
Empirical Formula (Hill Notation)
C5H11NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 736759 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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