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68151-08-6 molecular structure
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pentacyclo[10.6.2.02,7.08,20.015,19]icosa-1,7,12(20),13,15(19)-pentaen-3-one

ChemBase ID: 138715
Molecular Formular: C20H20O
Molecular Mass: 276.3722
Monoisotopic Mass: 276.15141526
SMILES and InChIs

SMILES:
c1cc2c3c(c4c(c5c3c1CCC5)CCCC4=O)CCC2
Canonical SMILES:
O=C1CCCc2c1c1CCCc3c1c1c2CCCc1cc3
InChI:
InChI=1S/C20H20O/c21-17-9-3-7-15-14-6-1-4-12-10-11-13-5-2-8-16(20(15)17)19(13)18(12)14/h10-11H,1-9H2
InChIKey:
UIJOUFUKJPLQEK-UHFFFAOYSA-N

Cite this record

CBID:138715 http://www.chembase.cn/molecule-138715.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentacyclo[10.6.2.02,7.08,20.015,19]icosa-1,7,12(20),13,15(19)-pentaen-3-one
IUPAC Traditional name
pentacyclo[10.6.2.02,7.08,20.015,19]icosa-1,7,12(20),13,15(19)-pentaen-3-one
Synonyms
1,2,3,6,7,8,11,12-Octahydrobenzo[e]pyren-9(10H)-one
CAS Number
68151-08-6
EC Number
268-853-3
MDL Number
MFCD00003604
PubChem SID
162232966
24851430
PubChem CID
155017

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
190330 external link Add to cart Please log in.
Data Source Data ID
PubChem 155017 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.714216  H Acceptors
H Donor LogD (pH = 5.5) 5.2859726 
LogD (pH = 7.4) 5.2859726  Log P 5.2859726 
Molar Refractivity 86.5393 cm3 Polarizability 33.87626 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
146-148 °C(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
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C20H20O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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