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903510-51-0 molecular structure
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2-[(1S,2S)-3-oxo-2-[(2Z)-(5,5,5-2H3)pent-2-en-1-yl]cyclopentyl]acetic acid

ChemBase ID: 172010
Molecular Formular: C12H18O3
Molecular Mass: 210.26952
Monoisotopic Mass: 210.12559444
SMILES and InChIs

SMILES:
C1[C@H]([C@@H](C(=O)C1)C/C=C\CC)CC(=O)O
Canonical SMILES:
CC/C=C\C[C@H]1[C@@H](CCC1=O)CC(=O)O
InChI:
InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m0/s1
InChIKey:
ZNJFBWYDHIGLCU-CMIOBCHKSA-N

Cite this record

CBID:172010 http://www.chembase.cn/molecule-172010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2S)-3-oxo-2-[(2Z)-(5,5,5-2H3)pent-2-en-1-yl]cyclopentyl]acetic acid
IUPAC Traditional name
[(1S,2S)-3-oxo-2-[(2Z)-(5,5,5-2H3)pent-2-en-1-yl]cyclopentyl]acetic acid
Synonyms
(1R,2R)-rel-3-Oxo-2-(2Z)-2-penten-1-ylcyclopentaneacetic Acid-d3
(+/-)-Jasmonic Acid-d3
[1α,2β(Z)]-3-Oxo-2-(2-pentenyl)cyclopentaneacetic Acid-d3
rac-trans Jasmonic Acid-d3
CAS Number
903510-51-0
PubChem SID
164227920
PubChem CID
71749649

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC J210522 external link Add to cart
PubChem 71749649 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 71749649 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.714082  H Acceptors
H Donor LogD (pH = 5.5) 1.5633299 
LogD (pH = 7.4) -0.21431588  Log P 2.414311 
Molar Refractivity 58.5565 cm3 Polarizability 22.455748 Å3
Polar Surface Area 54.37 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 - J210522 external link
Labelled Jasmonic Acid. A major constituent of essential oil of Jasmine. Used by the fragrance industry. This product is a clear, colorless to very light yellow oil that adheres to the surface of the vial.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hamberg, M., et al.: Biochim. Biophys Acta, 1165, 1 (1992)
  • • Tizio, R., et al.: Biocell, 20, 1 (1992)
  • • Farmer, E., et al.: Science, 276, 912 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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