Home > Compound List > Compound details
123931-40-8 molecular structure
click picture or here to close

(5E,8E)-10-{3-[(2E)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid

ChemBase ID: 132697
Molecular Formular: C20H32O3
Molecular Mass: 320.46628
Monoisotopic Mass: 320.23514488
SMILES and InChIs

SMILES:
CCCCC/C=C/CC1C(O1)C/C=C/C/C=C/CCCC(=O)O
Canonical SMILES:
CCCCC/C=C/CC1OC1C/C=C/C/C=C/CCCC(=O)O
InChI:
InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6+,12-9+,13-10+
InChIKey:
DXOYQVHGIODESM-ATELOPIESA-N

Cite this record

CBID:132697 http://www.chembase.cn/molecule-132697.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E,8E)-10-{3-[(2E)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid
IUPAC Traditional name
11,12-epoxyeicosatrienoic acid
Synonyms
11,12-EET
11,12-Epoxy-(5Z,8Z,14Z)-eicosatrienoic acid
CAS Number
123931-40-8
MDL Number
MFCD00132914
PubChem SID
24894343
162226974
PubChem CID
5353269

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E5641 external link Add to cart Please log in.
Data Source Data ID
PubChem 5353269 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 49.83 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false  Acid pKa 4.819772 
H Acceptors H Donor
LogD (pH = 5.5) 4.8871984  LogD (pH = 7.4) 3.114066 
Log P 5.6491737  Molar Refractivity 98.3583 cm3
Polarizability 37.31892 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
49 °F expand Show data source
9 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1170 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
RID/ADR
UN 1170 3/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% expand Show data source
Concentration
~100 μg/mL in ethanol expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E5641 external link
包装
Packaged under argon

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle