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126-15-8 molecular structure
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8-oxatricyclo[7.4.0.02,7]trideca-4,11-diene-7-carbaldehyde

ChemBase ID: 156800
Molecular Formular: C13H16O2
Molecular Mass: 204.26494
Monoisotopic Mass: 204.11502975
SMILES and InChIs

SMILES:
C1C=CCC2C1C1CC=CCC1(O2)C=O
Canonical SMILES:
O=CC12CC=CCC2C2C(O1)CC=CC2
InChI:
InChI=1S/C13H16O2/c14-9-13-8-4-3-6-11(13)10-5-1-2-7-12(10)15-13/h1-4,9-12H,5-8H2
InChIKey:
XNYGOEGATLFFOX-UHFFFAOYSA-N

Cite this record

CBID:156800 http://www.chembase.cn/molecule-156800.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-oxatricyclo[7.4.0.02,7]trideca-4,11-diene-7-carbaldehyde
IUPAC Traditional name
8-oxatricyclo[7.4.0.02,7]trideca-4,11-diene-7-carbaldehyde
Synonyms
1,5a,6,9,9a,9b-Hexahydro-4a(4H)-dibenzofurancarboxaldehyde
MGK 11
二环丁并四氢糠醛
牛蝇畏
CAS Number
126-15-8
EC Number
204-773-7
MDL Number
MFCD00059690
Beilstein Number
11685
PubChem SID
162250937
PubChem CID
31341

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
36167 external link Add to cart Please log in.
Data Source Data ID
PubChem 31341 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9238439  LogD (pH = 7.4) 1.9238439 
Log P 1.9238439  Molar Refractivity 60.4121 cm3
Polarizability 22.76729 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
154 °C expand Show data source
309.2 °F expand Show data source
Refractive Index
n20/D 1.520-1.530 expand Show data source
RTECS
HP5075000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Suitability
passes test for identity (NMR) expand Show data source
Description
technical mixture expand Show data source
Empirical Formula (Hill Notation)
C13H16O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36167 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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