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2351-89-5 molecular structure
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ethyl (2E)-5-methylhex-2-enoate

ChemBase ID: 173765
Molecular Formular: C9H16O2
Molecular Mass: 156.22214
Monoisotopic Mass: 156.11502975
SMILES and InChIs

SMILES:
CC(C/C=C/C(=O)OCC)C
Canonical SMILES:
CCOC(=O)/C=C/CC(C)C
InChI:
InChI=1S/C9H16O2/c1-4-11-9(10)7-5-6-8(2)3/h5,7-8H,4,6H2,1-3H3/b7-5+
InChIKey:
XBRGZVMBYLXWTE-FNORWQNLSA-N

Cite this record

CBID:173765 http://www.chembase.cn/molecule-173765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2E)-5-methylhex-2-enoate
IUPAC Traditional name
ethyl (2E)-5-methylhex-2-enoate
Synonyms
Ethyl 5-Methylhex-2-enoate
5-Methyl-2-hex-2-enoic Acid Ethyl Ester
CAS Number
2351-89-5
PubChem SID
164229675
PubChem CID
6436900

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M311965 external link Add to cart
PubChem 6436900 external link
Data Source Data ID Price
TRC
M311965 external link Add to cart Please log in.
Data Source Data ID
PubChem 6436900 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.831774  LogD (pH = 7.4) 2.831774 
Log P 2.831774  Molar Refractivity 46.2332 cm3
Polarizability 17.827818 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Colourless Liquid expand Show data source
Boiling Point
90°C/22mmHg 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 - M311965 external link
A useful synthetic intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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