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75405-46-8 molecular structure
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4-(prop-2-yn-1-yloxy)but-1-yne

ChemBase ID: 61600
Molecular Formular: C7H8O
Molecular Mass: 108.13782
Monoisotopic Mass: 108.05751488
SMILES and InChIs

SMILES:
C#CCCOCC#C
Canonical SMILES:
C#CCOCCC#C
InChI:
InChI=1S/C7H8O/c1-3-5-7-8-6-4-2/h1-2H,5-7H2
InChIKey:
GJZAKRZEYYCBNX-UHFFFAOYSA-N

Cite this record

CBID:61600 http://www.chembase.cn/molecule-61600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(prop-2-yn-1-yloxy)but-1-yne
IUPAC Traditional name
4-(prop-2-yn-1-yloxy)but-1-yne
Synonyms
4-(Prop-2-yn-1-yloxy)but-1-yne
CAS Number
75405-46-8
MDL Number
MFCD19982828
PubChem SID
162027341
PubChem CID
11040645

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 11040645 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8693767  LogD (pH = 7.4) 0.8693767 
Log P 0.8693767  Molar Refractivity 32.9279 cm3
Polarizability 12.118727 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
FLAMMABLE 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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