Home > Compound List > Compound details
6705-49-3 molecular structure
click picture or here to close

7-oxabicyclo[4.1.0]heptan-2-one

ChemBase ID: 71369
Molecular Formular: C6H8O2
Molecular Mass: 112.12652
Monoisotopic Mass: 112.0524295
SMILES and InChIs

SMILES:
O=C1C2C(O2)CCC1
Canonical SMILES:
O=C1CCCC2C1O2
InChI:
InChI=1S/C6H8O2/c7-4-2-1-3-5-6(4)8-5/h5-6H,1-3H2
InChIKey:
QKOHEJBTNOEACF-UHFFFAOYSA-N

Cite this record

CBID:71369 http://www.chembase.cn/molecule-71369.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-oxabicyclo[4.1.0]heptan-2-one
IUPAC Traditional name
7-oxabicyclo[4.1.0]heptan-2-one
Synonyms
2,3-Epoxycyclohexanone
7-Oxabicyclo[4.1.0]heptan-2-one
7-氧杂二环[4.1.0]庚-2-酮
CAS Number
6705-49-3
EC Number
229-751-4
MDL Number
MFCD00192371
PubChem SID
162036959
24865940
PubChem CID
100030

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 100030 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.466412  H Acceptors
H Donor LogD (pH = 5.5) 0.7039283 
LogD (pH = 7.4) 0.7039283  Log P 0.7039283 
Molar Refractivity 27.591 cm3 Polarizability 11.121537 Å3
Polar Surface Area 29.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
76-78 °C/15 mmHg(lit.) expand Show data source
76-78°C/15mm Hg expand Show data source
Flash Point
204.8 °F expand Show data source
96 °C expand Show data source
Density
1.13 expand Show data source
1.13 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.474(lit.) expand Show data source
Storage Warning
IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H8O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 414522 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle