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1937-63-9 molecular structure
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methyl octadec-11-enoate

ChemBase ID: 105043
Molecular Formular: C19H36O2
Molecular Mass: 296.48794
Monoisotopic Mass: 296.27153039
SMILES and InChIs

SMILES:
CCCCCC/C=C/CCCCCCCCCC(=O)OC
Canonical SMILES:
CCCCCC/C=C/CCCCCCCCCC(=O)OC
InChI:
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9H,3-7,10-18H2,1-2H3
InChIKey:
PVVODBCDJBGMJL-UHFFFAOYSA-N

Cite this record

CBID:105043 http://www.chembase.cn/molecule-105043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl octadec-11-enoate
methyl (11E)-octadec-11-enoate
IUPAC Traditional name
methyl octadec-11-enoate
methyl (11E)-octadec-11-enoate
Synonyms
11-cis-Octadecenoic acid methyl ester
Methyl cis-11-octadecenoate
cis-VACCENIC ACID METHYL ESTER
trans-VACCENIC ACID METHYL ESTER
trans-11-Octadecenoic acid methyl ester
Methyl trans-11-octadecenoate
Methyl trans-vaccenate
CAS Number
1937-63-9
6198-58-9
EC Number
217-714-5
228-251-3
MDL Number
MFCD00064484
PubChem SID
24900716
162092310
PubChem CID
5364432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5364432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.9296927  LogD (pH = 7.4) 6.9296927 
Log P 6.9296927  Molar Refractivity 92.1713 cm3
Polarizability 36.271923 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
liquid expand Show data source
Flash Point
143.6 °F expand Show data source
62 °C expand Show data source
Storage Condition
2-8°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥99% (capillary GC) expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02158257 external link
Purity: 98%
Liquid
MP Biomedicals - 02158258 external link
Purity: 99%
Liquid
Sigma Aldrich - V1381 external link
包装
Sealed ampule.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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