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1142202-08-1 molecular structure
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(4-ethyloxan-4-yl)methanamine

ChemBase ID: 37502
Molecular Formular: C8H17NO
Molecular Mass: 143.22668
Monoisotopic Mass: 143.13101417
SMILES and InChIs

SMILES:
C1COCCC1(CC)CN
Canonical SMILES:
CCC1(CN)CCOCC1
InChI:
InChI=1S/C8H17NO/c1-2-8(7-9)3-5-10-6-4-8/h2-7,9H2,1H3
InChIKey:
KLRKBAFQXKDRQU-UHFFFAOYSA-N

Cite this record

CBID:37502 http://www.chembase.cn/molecule-37502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-ethyloxan-4-yl)methanamine
IUPAC Traditional name
(4-ethyloxan-4-yl)methanamine
Synonyms
[(4-Ethyltetrahydro-2H-pyran-4-yl)methyl]amine
(4-ethyloxan-4-yl)methanamine
CAS Number
1142202-08-1
MDL Number
MFCD12028172
PubChem SID
161000809
PubChem CID
25220539

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25220539 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.3959684  LogD (pH = 7.4) -1.7708967 
Log P 0.6188975  Molar Refractivity 42.2114 cm3
Polarizability 16.955612 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)
Hydrophobicity(logP)
0.635 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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