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56219-04-6 molecular structure
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(9Z)-hexadec-9-enal

ChemBase ID: 169910
Molecular Formular: C16H30O
Molecular Mass: 238.4088
Monoisotopic Mass: 238.22966558
SMILES and InChIs

SMILES:
C(=C\CCCCCCCC=O)\CCCCCC
Canonical SMILES:
CCCCCC/C=C\CCCCCCCC=O
InChI:
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,16H,2-6,9-15H2,1H3/b8-7-
InChIKey:
QFPVVMKZTVQDTL-FPLPWBNLSA-N

Cite this record

CBID:169910 http://www.chembase.cn/molecule-169910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(9Z)-hexadec-9-enal
IUPAC Traditional name
(9Z)-hexadec-9-enal
Synonyms
CIS-9-HEXADECENAL, 95
Palmitolealdehyde
(9Z)-9-Hexadecenal
cis-9-Hexadecenal
(Z)-9-Hexadecenal
(Z)-9-十六碳烯醛
CAS Number
56219-04-6
PubChem SID
162264042
PubChem CID
5364643

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5364643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.785511  H Acceptors
H Donor LogD (pH = 5.5) 5.736045 
LogD (pH = 7.4) 5.736045  Log P 5.736045 
Molar Refractivity 77.2748 cm3 Polarizability 30.076256 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H293660 external link
A component of the sex pheromone of the cotton bollworm Heliothis armigera.

REFERENCES

REFERENCES

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  • • Zhu, J., et al.: Genetics, 144, 757 (1996)
  • • Gemeno, C., et al.: J. Chem. Ecol., 26, 329 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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