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13837-60-0 molecular structure
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2-ethynyl-2,6,6-trimethyloxane

ChemBase ID: 76840
Molecular Formular: C10H16O
Molecular Mass: 152.23344
Monoisotopic Mass: 152.12011513
SMILES and InChIs

SMILES:
O1C(C#C)(CCCC1(C)C)C
Canonical SMILES:
C#CC1(C)CCCC(O1)(C)C
InChI:
InChI=1S/C10H16O/c1-5-10(4)8-6-7-9(2,3)11-10/h1H,6-8H2,2-4H3
InChIKey:
XSDYMDMXNRPZHU-UHFFFAOYSA-N

Cite this record

CBID:76840 http://www.chembase.cn/molecule-76840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethynyl-2,6,6-trimethyloxane
IUPAC Traditional name
2-ethynyl-2,6,6-trimethyloxane
Synonyms
2-Ethynyl-2,6,6-trimethyltetrahydro-2H-pyran
CAS Number
13837-60-0
MDL Number
MFCD00456707
PubChem SID
162041742
PubChem CID
114570

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 114570 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.240494  LogD (pH = 7.4) 2.240494 
Log P 2.240494  Molar Refractivity 46.1001 cm3
Polarizability 18.01811 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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