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564-87-4 molecular structure
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(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal

ChemBase ID: 177439
Molecular Formular: C20H28O
Molecular Mass: 284.43572
Monoisotopic Mass: 284.21401552
SMILES and InChIs

SMILES:
C1(=C(CCCC1(C)C)C)/C=C/C(=C/C=C\C(=C\C=O)\C)/C
Canonical SMILES:
O=C/C=C(/C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C
InChI:
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+
InChIKey:
NCYCYZXNIZJOKI-IOUUIBBYSA-N

Cite this record

CBID:177439 http://www.chembase.cn/molecule-177439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal
IUPAC Traditional name
11-cis-retinal
Synonyms
(11Z)-Retinal
11-cis-Retinaldehyde
11-cis-Vitamin A Aldehyde
Neoretinene b
11-cis-Retinal
CAS Number
564-87-4
PubChem SID
164233349
PubChem CID
5280490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC R239860 external link Add to cart
PubChem 5280490 external link
Data Source Data ID Price
TRC
R239860 external link Add to cart Please log in.
Data Source Data ID
PubChem 5280490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.8557515  LogD (pH = 7.4) 4.8557515 
Log P 4.8557515  Molar Refractivity 96.8654 cm3
Polarizability 35.792797 Å3 Polar Surface Area 17.07 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
Apperance
Light Greenish Yellow Oil expand Show data source
Storage Condition
Amber Vial, -86°C Freezer, 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 - R239860 external link
An isomer of all-trans-Retinal (R240000).

REFERENCES

REFERENCES

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  • • Nakayama, T.A., et al.: J. Biol. Chem., 265, 15762 (1990)
  • • Rando, R.R., et al.: Chem. Biol., 3, 255 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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