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68862-27-1 molecular structure
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ethyl hexadec-9-enoate

ChemBase ID: 104474
Molecular Formular: C18H34O2
Molecular Mass: 282.46136
Monoisotopic Mass: 282.25588033
SMILES and InChIs

SMILES:
CCCCCC/C=C/CCCCCCCC(=O)OCC
Canonical SMILES:
CCCCCC/C=C/CCCCCCCC(=O)OCC
InChI:
InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h9-10H,3-8,11-17H2,1-2H3
InChIKey:
JELGPLUONQGOHF-UHFFFAOYSA-N

Cite this record

CBID:104474 http://www.chembase.cn/molecule-104474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl hexadec-9-enoate
ethyl (9E)-hexadec-9-enoate
IUPAC Traditional name
ethyl hexadec-9-enoate
ethyl (9E)-hexadec-9-enoate
Synonyms
Ethyl palmitoleate
PALMITOLEIC ACID ETHYL ESTER
Ethyl trans-9-hexadecenoate
Palmitelaidic acid ethyl ester
Ethyl palmitelaidate
CAS Number
68862-27-1
56219-10-4
EC Number
260-065-8
MDL Number
MFCD00070025
PubChem SID
24899010
162091053
PubChem CID
5364759

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5364759 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.397363  LogD (pH = 7.4) 6.397363 
Log P 6.397363  Molar Refractivity 87.7179 cm3
Polarizability 34.42631 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 15  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C 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 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~99% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P9134 external link
包装
Sealed ampule.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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