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4747-07-3 molecular structure
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1-methoxyhexane

ChemBase ID: 295441
Molecular Formular: C7H16O
Molecular Mass: 116.20134
Monoisotopic Mass: 116.12011513
SMILES and InChIs

SMILES:
CCCCCCOC
Canonical SMILES:
CCCCCCOC
InChI:
InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3
InChIKey:
ICBJCVRQDSQPGI-UHFFFAOYSA-N

Cite this record

CBID:295441 http://www.chembase.cn/molecule-295441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methoxyhexane
IUPAC Traditional name
hexane, 1-methoxy-
Synonyms
1-Methoxyhexane
Hexyl methyl ether
己基甲醚
CAS Number
4747-07-3
MDL Number
MFCD00015350
PubChem SID
180680972
PubChem CID
78484

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 78484 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3375857  LogD (pH = 7.4) 2.3375857 
Log P 2.3375857  Molar Refractivity 36.0881 cm3
Polarizability 14.321115 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
UN Number
UN3271 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
7-33-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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