Home > Compound List > Compound details
3331-46-2 molecular structure
click picture or here to close

pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,7,9,11,13,15,17,19-octaen-6-one

ChemBase ID: 148763
Molecular Formular: C20H14O
Molecular Mass: 270.32456
Monoisotopic Mass: 270.10446507
SMILES and InChIs

SMILES:
c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CCCC4=O
Canonical SMILES:
O=C1CCCc2c1cc1ccc3c4c1c2ccc4ccc3
InChI:
InChI=1S/C20H14O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11H,2,5-6H2
InChIKey:
AIGDHFJPKNZUOR-UHFFFAOYSA-N

Cite this record

CBID:148763 http://www.chembase.cn/molecule-148763.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,7,9,11,13,15,17,19-octaen-6-one
IUPAC Traditional name
pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,7,9,11,13,15,17,19-octaen-6-one
Synonyms
9,10-Dihydro-8H-benzo[def]chrysen-7-one
9,10-Dihydrobenzo[a]pyrene-7(8H)-one
9,10-二氢苯并[a]芘-7(8H)-酮
CAS Number
3331-46-2
EC Number
222-055-1
MDL Number
MFCD00003601
Beilstein Number
1985273
PubChem SID
162242938
24850880
PubChem CID
95717

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 95717 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.5548  H Acceptors
H Donor LogD (pH = 5.5) 4.5918064 
LogD (pH = 7.4) 4.5918064  Log P 4.5918064 
Molar Refractivity 84.9913 cm3 Polarizability 36.465954 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
172-175 °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
97% expand Show data source
Empirical Formula (Hill Notation)
C20H14O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 180610 external link
Packaging
1 g in glass bottle
Application
Precursor to benzo[a]pyrene derivatives.1

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