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22644-96-8 molecular structure
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(2E)-hexadec-2-enal

ChemBase ID: 169909
Molecular Formular: C16H30O
Molecular Mass: 238.4088
Monoisotopic Mass: 238.22966558
SMILES and InChIs

SMILES:
C(=C\CCCCCCCCCCCCC)/C=O
Canonical SMILES:
CCCCCCCCCCCCC/C=C/C=O
InChI:
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-16H,2-13H2,1H3/b15-14+
InChIKey:
KLJFYXOVGVXZKT-CCEZHUSRSA-N

Cite this record

CBID:169909 http://www.chembase.cn/molecule-169909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-hexadec-2-enal
IUPAC Traditional name
2-trans-hexadecenal
Synonyms
(2E)-2-Hexadecenal
trans-2-Hexadecenal
(E)-2-Hexadecenal
CAS Number
22644-96-8
PubChem SID
162264041
PubChem CID
5280541

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H293650 external link Add to cart
PubChem 5280541 external link
Data Source Data ID Price
TRC
H293650 external link Add to cart Please log in.
Data Source Data ID
PubChem 5280541 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.09579  LogD (pH = 7.4) 6.09579 
Log P 6.09579  Molar Refractivity 77.2515 cm3
Polarizability 30.076256 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White to Off-White SOlid expand Show data source
Melting Point
34-36°C expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H293650 external link
A new compound in citrus oils.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • MacLeod, A., et al.: J. Sci. Food Agric., 27, 721 (1976)
  • • Potter, T., et al.: J. Agric. Food Chem., 38, 2054 (1976)
  • • Pino, J., et al.: J. Essent. Oil Res., 9, 467 (1976)
  • • Engel, W., et al.: Eur. Food Res. Technol., 209, 237 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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