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114651-37-5 molecular structure
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{4-[(ethenyloxy)methyl]cyclohexyl}methanol

ChemBase ID: 151323
Molecular Formular: C10H18O2
Molecular Mass: 170.24872
Monoisotopic Mass: 170.13067982
SMILES and InChIs

SMILES:
C=COCC1CCC(CC1)CO
Canonical SMILES:
OCC1CCC(CC1)COC=C
InChI:
InChI=1S/C10H18O2/c1-2-12-8-10-5-3-9(7-11)4-6-10/h2,9-11H,1,3-8H2
InChIKey:
INRGAWUQFOBNKL-UHFFFAOYSA-N

Cite this record

CBID:151323 http://www.chembase.cn/molecule-151323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(ethenyloxy)methyl]cyclohexyl}methanol
IUPAC Traditional name
{4-[(ethenyloxy)methyl]cyclohexyl}methanol
Synonyms
1,4-Cyclohexanedimethanol vinyl ether, mixture of cis and trans
1,4-环己烷二甲醇乙烯基醚(顺反异构体混合物)
CAS Number
114651-37-5
MDL Number
MFCD00191966
PubChem SID
162245479
24865681
PubChem CID
163934

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
409952 external link Add to cart Please log in.
Data Source Data ID
PubChem 163934 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.643053  H Acceptors
H Donor LogD (pH = 5.5) 1.6718013 
LogD (pH = 7.4) 1.6718013  Log P 1.6718013 
Molar Refractivity 48.85 cm3 Polarizability 19.48766 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
12 °C(lit.) expand Show data source
Boiling Point
262 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.986 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.482(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
85% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
H2C=CHOCH2C6H10CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 409952 external link
Packaging
10 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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