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20008-04-2 molecular structure
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(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-yl acetate

ChemBase ID: 165693
Molecular Formular: C22H30O2
Molecular Mass: 326.4724
Monoisotopic Mass: 326.2245802
SMILES and InChIs

SMILES:
C1C=CC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/COC(=O)C)/C)/C)C
Canonical SMILES:
CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)C=CCC1(C)C)\C)\C
InChI:
InChI=1S/C22H30O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7-14H,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+
InChIKey:
FKPNTWPSTBQDNM-QHLGVNSISA-N

Cite this record

CBID:165693 http://www.chembase.cn/molecule-165693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-yl acetate
IUPAC Traditional name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-yl acetate
Synonyms
3,4-Didehydroretinol Acetate
Dehydroretinyl Acetate
3-Dehydro Retinol Acetate
CAS Number
20008-04-2
PubChem SID
162259826
PubChem CID
6441422

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D230110 external link Add to cart
PubChem 6441422 external link
Data Source Data ID Price
TRC
D230110 external link Add to cart Please log in.
Data Source Data ID
PubChem 6441422 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.773297  LogD (pH = 7.4) 4.773297 
Log P 4.773297  Molar Refractivity 108.1915 cm3
Polarizability 39.897583 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D230110 external link
3-Dehydro Retinol Acetate is the acetate ester of 3-Dehydroretinol (D230100) used as index of Vitamin A status.

REFERENCES

REFERENCES

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  • • Tanumihardjo, S.A., et al.: Int. J. Vitamin Nutrition Res., 57, 127 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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