D6- (±) -Jasmonic Acid (99.2 Atom% D)

CAT: 1299-RM-J674797-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-J674797-01Size:10 mg

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CAS Number

221682-79-7

Molecular Formula

C12H12D6O3

Molecular Weight

216.31

Product Name Synonym

(±) -Jasmonic acid-D6

Chemical Information

D6-(inverted exclamation markA)-Jasmonic Acid (99.2 Atom% D)

CAS Number	221682-79-7
PubChem CID	177829426
IUPAC Name	2-[(1S,2S)-2-[(Z)-3,4,4,5,5,5-hexadeuteriopent-2-enyl]-3-oxocyclopentyl]acetic acid
Molecular Formula	C12H18O3
Molecular Weight	216.31
XLogP	1.6
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	15
Formal Charge	0
Complexity	268

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-MROLLGAWSA-N

Chemical Structure

2D Structure

CAS: 221682-79-7

CID: 177829426

Formula: C12H18O3

MW: 216.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	216.31
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	216.163254908
Monoisotopic Mass	216.163254908
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	268
Isotope Atom Count	6
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-J674651-01	D6- (±) -Jasmonic acid methyl ester (99.2 ATOM% D)
RM-J674799-01	N-[ (±) -Jasmonyl]- (L) -Valine-D6 (99.2 Atom% D)
RM-J674668-01	N-[ (±) -Jasmonyl]- (L) -Leucine-D6 (99.2 Atom% D)
RM-J673912-01	N-[ (±) -Jasmonyl]- (L) -valine-D6 (99.2 ATOM% D)
RM-J674669-01	N-[ (±) -Jasmonyl]- (L) -Isoleucine Methyl Ester-D6 (99.2 Atom% D)
RM-J674670-01	N-[ (±) -Jasmonyl]- (L) -Leucine Methyl Ester-D6 (99.2 Atom% D)
RM-D011463-01	Diazinon-D10 (99.0 Atom% D)
RM-J674798-01	N-[ (±) -Jasmonyl]- (L) -Isoleucine-D6 (≥90.0 Atom% D)
RM-J673911-01	N-[ (±) -Jasmonyl]- (L) -isoleucine-D6 (≥90.0 ATOM% D)
RM-J673905-01	(±) -Jasmonic Acid

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