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27035-39-8 molecular structure
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5,10-dioxatricyclo[7.1.0.04,6]decane

ChemBase ID: 147155
Molecular Formular: C8H12O2
Molecular Mass: 140.17968
Monoisotopic Mass: 140.08372962
SMILES and InChIs

SMILES:
C1CC2C(O2)CCC2C1O2
Canonical SMILES:
C1CC2OC2CCC2C1O2
InChI:
InChI=1S/C8H12O2/c1-2-6-8(10-6)4-3-7-5(1)9-7/h5-8H,1-4H2
InChIKey:
USGYMDAUQBQWFU-UHFFFAOYSA-N

Cite this record

CBID:147155 http://www.chembase.cn/molecule-147155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,10-dioxatricyclo[7.1.0.04,6]decane
IUPAC Traditional name
5,10-dioxatricyclo[7.1.0.04,6]decane
Synonyms
1,2,5,6-Diepoxycyclooctane
1,2,5,6-二环氧树脂环辛烷
CAS Number
27035-39-8
EC Number
248-180-1
MDL Number
MFCD00005076
PubChem SID
24849872
162241346
PubChem CID
91447

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
160466 external link Add to cart Please log in.
Data Source Data ID
PubChem 91447 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9567122  LogD (pH = 7.4) 0.9567122 
Log P 0.9567122  Molar Refractivity 35.8498 cm3
Polarizability 14.678421 Å3 Polar Surface Area 25.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
70 °C/0.04 mmHg(lit.) expand Show data source
Flash Point
105 °C expand Show data source
221 °F expand Show data source
Density
1.138 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.496(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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C8H12O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 160466 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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