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141-10-6 molecular structure
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(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one

ChemBase ID: 119683
Molecular Formular: C13H20O
Molecular Mass: 192.2973
Monoisotopic Mass: 192.15141526
SMILES and InChIs

SMILES:
C(=C\C(=O)C)/C=C(/CCC=C(C)C)\C
Canonical SMILES:
C/C(=C\C=C\C(=O)C)/CCC=C(C)C
InChI:
InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+
InChIKey:
JXJIQCXXJGRKRJ-KOOBJXAQSA-N

Cite this record

CBID:119683 http://www.chembase.cn/molecule-119683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one
IUPAC Traditional name
pseudoionone
(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one
Synonyms
(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one
Citrylideneacetone
Pseudoionone
Psi-Ionone
Pseudoionone
CAS Number
141-10-6
PubChem SID
162107731
PubChem CID
1757003

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1757003 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 3.679499  Molar Refractivity 64.9192 cm3
Polarizability 24.070398 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 19.728086  H Acceptors
H Donor LogD (pH = 5.5) 3.679499 
LogD (pH = 7.4) 3.679499 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Juvenile hormone activity expand Show data source
Biological Source
Constit. of tobacco expand Show data source
Application(s)
Insecticide expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Org. Synth., Coll. Vol., 3, 1955, 747
  • • Zakharova, N.I. et al., Zh. Org. Khim., 1973, 9, 1850, (synth)
  • • Englert, G. et al., Helv. Chim. Acta, 1975, 58, 2367, (cmr)
  • • Ford, R.A. et al., Food Chem. Toxicol., 1988, 26, 311, (rev, tox)
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PATENTS

PATENTS

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INTERNET

INTERNET

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