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1927-62-4 molecular structure
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2-(benzyloxy)oxane

ChemBase ID: 147780
Molecular Formular: C12H16O2
Molecular Mass: 192.25424
Monoisotopic Mass: 192.11502975
SMILES and InChIs

SMILES:
c1ccc(cc1)COC1CCCCO1
Canonical SMILES:
C1CCC(OC1)OCc1ccccc1
InChI:
InChI=1S/C12H16O2/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-3,6-7,12H,4-5,8-10H2
InChIKey:
DGBGIIPEHWOEQZ-UHFFFAOYSA-N

Cite this record

CBID:147780 http://www.chembase.cn/molecule-147780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzyloxy)oxane
IUPAC Traditional name
2-(benzyloxy)oxane
Synonyms
2-Benzyloxytetrahydropyran
2-苄氧基四氢吡喃
CAS Number
1927-62-4
MDL Number
MFCD03427134
PubChem SID
24879326
162241963
PubChem CID
561747

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
553409 external link Add to cart Please log in.
Data Source Data ID
PubChem 561747 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7495897  LogD (pH = 7.4) 2.7495897 
Log P 2.7495897  Molar Refractivity 55.6586 cm3
Polarizability 22.02905 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
65 °C/0.1 mmHg(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.048 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5138(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Contains
1% potassium carbonate as stabilizer expand Show data source
Empirical Formula (Hill Notation)
C12H16O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 553409 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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