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83851-38-1 molecular structure
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methyl 4-[(2S,3S)-3-[(1E,3E,5Z)-tetradeca-1,3,5-trien-1-yl]oxiran-2-yl]butanoate

ChemBase ID: 132716
Molecular Formular: C21H34O3
Molecular Mass: 334.49286
Monoisotopic Mass: 334.25079495
SMILES and InChIs

SMILES:
CCCCCCCC/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)OC
Canonical SMILES:
CCCCCCCC/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)OC
InChI:
InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h10-14,16,19-20H,3-9,15,17-18H2,1-2H3/b11-10-,13-12+,16-14+/t19-,20-/m0/s1
InChIKey:
YOAQIJHBMIIBJM-NLAMMTFYSA-N

Cite this record

CBID:132716 http://www.chembase.cn/molecule-132716.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-[(2S,3S)-3-[(1E,3E,5Z)-tetradeca-1,3,5-trien-1-yl]oxiran-2-yl]butanoate
IUPAC Traditional name
methyl 4-[(2S,3S)-3-[(1E,3E,5Z)-tetradeca-1,3,5-trien-1-yl]oxiran-2-yl]butanoate
Synonyms
Leukotriene A3 methyl ester
CAS Number
83851-38-1
MDL Number
MFCD00065894
PubChem SID
24896347
162226993
PubChem CID
16219566

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
L3526 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219566 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.9509754  LogD (pH = 7.4) 5.9509754 
Log P 5.9509754  Molar Refractivity 102.9734 cm3
Polarizability 39.421677 Å3 Polar Surface Area 38.83 Å2
Rotatable Bonds 15  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
-14.8 °F expand Show data source
-26 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1208 expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-38-48/20-51/53-62-65-67 expand Show data source
Safety Statements
16-36/37-61-62 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H304-H315-H336-H361f-H373-H411 expand Show data source
GHS Precautionary statements
P210-P261-P273-P281-P301 + P310-P331 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1208 3/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% (HPLC) expand Show data source
Concentration
~50 μg/mL in hexane: diethyl ether: triethylamine (95:5:0.5) expand Show data source
Shipped in
dry ice expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L3526 external link
包装
Packaged under Argon.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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