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56985-40-1 molecular structure
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7-[6-(3-hydroxyoct-1-en-1-yl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

ChemBase ID: 104055
Molecular Formular: C21H34O4
Molecular Mass: 350.49226
Monoisotopic Mass: 350.24570957
SMILES and InChIs

SMILES:
CCCCCC(O)/C=C/C1C2CC(CO2)C1C/C=C/CCCC(=O)O
Canonical SMILES:
CCCCCC(/C=C/C1C2OCC(C1C/C=C/CCCC(=O)O)C2)O
InChI:
InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)
InChIKey:
LQANGKSBLPMBTJ-UHFFFAOYSA-N

Cite this record

CBID:104055 http://www.chembase.cn/molecule-104055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-[6-(3-hydroxyoct-1-en-1-yl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
IUPAC Traditional name
7-[6-(3-hydroxyoct-1-en-1-yl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
Synonyms
9,11-DIDEOXY-9α,11α-METHANO-EPOXY PROSTAGLANDIN F2α
CAS Number
56985-40-1
PubChem SID
162091600
PubChem CID
5354027

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02154287 external link Add to cart Please log in.
Data Source Data ID
PubChem 5354027 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.44069  H Acceptors
H Donor LogD (pH = 5.5) 2.988446 
LogD (pH = 7.4) 1.2263048  Log P 4.082611 
Molar Refractivity 101.812 cm3 Polarizability 39.287865 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-98 °C expand Show data source
Boiling Point
55 - 57 °C at 1013 hPa expand Show data source
Flash Point
-10 °C (closed cup and DIN 51755) expand Show data source
Auto Ignition Point
455 °C (DIN 51794) expand Show data source
Vapor Pressure
217 hPa at 20 °C expand Show data source
Vapor Density
2.8 (air = 1) expand Show data source
Storage Condition
-20°C expand Show data source
RTECS
MJ9681090 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1231 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
II expand Show data source
Australian Hazchem
2YE expand Show data source
Risk Statements
R:11-36-66-67 expand Show data source
Safety Statements
S:16-26-29-33 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
129 expand Show data source
Purity
>98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02154287 external link
Purity: >98% Supplied in solution of methyl acetate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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