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56472-29-8 molecular structure
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(9Z)-2-hydroxyoctadec-9-enoic acid

ChemBase ID: 170997
Molecular Formular: C18H34O3
Molecular Mass: 298.46076
Monoisotopic Mass: 298.25079495
SMILES and InChIs

SMILES:
C(CCCCCC/C=C\CCCCCCCC)(O)C(=O)O
Canonical SMILES:
CCCCCCCC/C=C\CCCCCCC(C(=O)O)O
InChI:
InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h9-10,17,19H,2-8,11-16H2,1H3,(H,20,21)/b10-9-
InChIKey:
JBSOOFITVPOOSY-KTKRTIGZSA-N

Cite this record

CBID:170997 http://www.chembase.cn/molecule-170997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(9Z)-2-hydroxyoctadec-9-enoic acid
IUPAC Traditional name
2-hydroxyoleic acid
Synonyms
(9Z)-2-Hydroxy-9-octadecenoic Acid
(Z)-2-Hydroxyoctadec-9-enoic acid
2-Hydroxyoleic Acid
Minerval
cis-2-Hydroxy-9-octadecenoic Acid
α-Hydroxyoleic Acid
2-Hydroxy Oleic Acid
CAS Number
56472-29-8
PubChem SID
164226907
PubChem CID
9796304

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H948765 external link Add to cart
PubChem 9796304 external link
Data Source Data ID Price
TRC
H948765 external link Add to cart Please log in.
Data Source Data ID
PubChem 9796304 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2864084  H Acceptors
H Donor LogD (pH = 5.5) 4.675457 
LogD (pH = 7.4) 2.9398854  Log P 5.9127326 
Molar Refractivity 88.8944 cm3 Polarizability 34.769547 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Beige Solid expand Show data source
Melting Point
48-50°C expand Show data source
Storage Condition
Refrigerator 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 - H948765 external link
An oleic acid synthetic analog that is an effective non-toxic anticancer drug with a wide spectrum against different types of cancer. An antihypertensive.

REFERENCES

REFERENCES

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  • • Llado, V. et al.: J. Cell. Molec. Med., 14, 659 (2010)
  • • Alemany, R. et al.: J. Lip. Res., 47, 1762 (2010)
  • • Martinez, J. et al.: J. Pharmacol. Exp. Therap., 315, 466 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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