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1155402-76-8 molecular structure
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(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-2,4-dienenitrile

ChemBase ID: 174406
Molecular Formular: C15H21N
Molecular Mass: 215.33394
Monoisotopic Mass: 215.16739968
SMILES and InChIs

SMILES:
C1CCC(=C(C1(C)C)/C=C/C(=C\C#N)/C)C
Canonical SMILES:
N#C/C=C(\C=C\C1=C(C)CCCC1(C)C)/C
InChI:
InChI=1S/C15H21N/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9H,5-6,10H2,1-4H3/b8-7+,12-9-
InChIKey:
YOYODHNOTKUUDY-GHYOLMRSSA-N

Cite this record

CBID:174406 http://www.chembase.cn/molecule-174406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-2,4-dienenitrile
IUPAC Traditional name
(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-2,4-dienenitrile
Synonyms
(+/-)-(7E,9Z)-(α-Ionylidene)acetonitrile
(2Z,4E)-3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)penta-2,4-dienenitrile
CAS Number
1155402-76-8
PubChem SID
164230316
PubChem CID
10798736

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M330965 external link Add to cart
PubChem 10798736 external link
Data Source Data ID Price
TRC
M330965 external link Add to cart Please log in.
Data Source Data ID
PubChem 10798736 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9411907  LogD (pH = 7.4) 3.9411907 
Log P 3.9411907  Molar Refractivity 71.8509 cm3
Polarizability 26.800743 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Hexane expand Show data source
Apperance
Yellow-Orange Oil expand Show data source
Boiling Point
78-84°C @ 0.1mm expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M330965 external link
An intermediate of (3R,3'R,6'R)-Lutein and (3R,3'R)-Zeaxanthin, two dietary carotenoids that are present in most fruits and vegetables.

REFERENCES

REFERENCES

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  • • Khachik, F., et al.: J. Cell Biochem., 22, 236 (1995)
  • • Khachik, F., et al.: J. Nat. Prod., 66, 67 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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