Home > Compound List > Compound details
472-86-6 molecular structure
click picture or here to close

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

ChemBase ID: 134023
Molecular Formular: C20H28O
Molecular Mass: 284.43572
Monoisotopic Mass: 284.21401552
SMILES and InChIs

SMILES:
CC1=C(C(CCC1)(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-HWCYFHEPSA-N

Cite this record

CBID:134023 http://www.chembase.cn/molecule-134023.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal
IUPAC Traditional name
13-cis retinal
Synonyms
13-cis-Retinaldehyde
13Z-Retinal
Neoretinene a
Neovitamin A Aldehyde
13-cis-Retinal 95%
13-cis-Vitamin A aldehyde
13-cis-Retinal
维生素 A 醛
CAS Number
472-86-6
EC Number
207-456-1
MDL Number
MFCD00074858
PubChem SID
162228300
24899385
PubChem CID
6436079

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6436079 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
Yellow Solid expand Show data source
Melting Point
65-69°C expand Show data source
Storage Condition
Amber Vial, -86?C Freezer, Under Inert Atmosphere expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-38 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥85% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Shipped in
dry ice expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - R6256 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. R6256.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Toronto Research Chemicals - R239900 external link
An isomer of all-trans-Retinal (R240000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Yan, E., et al.: Biochemistry, 43, 10867 (2004)
  • • Kukura, P., et al.: Science, 310, 1006 (2004)
  • • Ridge, K., et al.: J. Biol. Chem., 282, 9297 (2004)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle