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339-16-2 molecular structure
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methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate

ChemBase ID: 177454
Molecular Formular: C21H30O2
Molecular Mass: 314.4617
Monoisotopic Mass: 314.2245802
SMILES and InChIs

SMILES:
C1(=C(CCCC1(C)C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC)/C)/C
Canonical SMILES:
COC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
InChI:
InChI=1S/C21H30O2/c1-16(9-7-10-17(2)15-20(22)23-6)12-13-19-18(3)11-8-14-21(19,4)5/h7,9-10,12-13,15H,8,11,14H2,1-6H3/b10-7+,13-12+,16-9+,17-15+
InChIKey:
SREQLAJQLXPNMC-DXYSAURFSA-N

Cite this record

CBID:177454 http://www.chembase.cn/molecule-177454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate
IUPAC Traditional name
methyl retinoate
Synonyms
all-trans-Retinoic Acid Methyl Ester
CAS Number
339-16-2
PubChem SID
164233364
PubChem CID
5378821

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC R250300 external link Add to cart
PubChem 5378821 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 5378821 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.393595  LogD (pH = 7.4) 5.393595 
Log P 5.393595  Molar Refractivity 102.5599 cm3
Polarizability 38.28487 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
66-68°C expand Show data source
Storage Condition
Amber Vial, -86°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Barua, A.B., et al.: J. Lipid Research, 25, 304 (1984)
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PATENTS

PATENTS

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INTERNET

INTERNET

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