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rac-Jasmonic Acid-d6

CAT: 0572-TRC-J210512-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-J210512-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
139435-19-1
Hazard Statement
No Data Available
Smiles
[2H]\C(=C/C[C@H]1[C@H](CC(=O)O)CCC1=O)\C([2H])([2H])C([2H])([2H])[2H]
Molecular Formula
C12 D6 H12 O3
Molecular Weight
216.306
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/i1D3,2D2,3D
Additionnal Information
IUPAC name: 2-[(1S,2S)-2-[(E)-3,4,4,5,5,5-hexadeuteriopent-2-enyl]-3-oxocyclopentyl]acetic acid
Shipping Conditions
Room Temperature

Chemical Information

rac-Jasmonic Acid-d6
CAS Number139435-19-1
PubChem CID169442711
IUPAC Name2-[(1S,2S)-2-[(E)-3,4,4,5,5,5-hexadeuteriopent-2-enyl]-3-oxocyclopentyl]acetic acid
Molecular FormulaC12H18O3
Molecular Weight216.31
XLogP1.6
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count15
Formal Charge0
Complexity268
SMILES
[2H]/C(=C\C[C@H]1[C@@H](CCC1=O)CC(=O)O)/C([2H])([2H])C([2H])([2H])[2H]
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/i1D3,2D2,3D
InChIKey
ZNJFBWYDHIGLCU-QBYNJMDXSA-N
Chemical Structure
2D Structure
2D structure of rac-Jasmonic Acid-d6
CAS: 139435-19-1
CID: 169442711
Formula: C12H18O3
MW: 216.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight216.31
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass216.163254908
Monoisotopic Mass216.163254908
Topological Polar Surface Area54.4 Ų
Heavy Atom Count15
Formal Charge0
Complexity268
Isotope Atom Count6
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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