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Primin

CAT: 0127-BUP03080-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03080-06Size:100 mg
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CAS Number
15121-94-5
Purity
=98%
Smiles
C(CCCC)C=1C(=O)C(OC)=CC(=O)C1

Chemical Information

Primin

Primin is a 1,4-benzoquinone having a methoxy substituent at the 2-position and a pentyl substituent at the 6-position. It has a role as an antifeedant, a metabolite, an antimicrobial agent, an allergen and a hapten.

CAS Number15121-94-5
PubChem CID84800
IUPAC Name2-methoxy-6-pentylcyclohexa-2,5-diene-1,4-dione
Molecular FormulaC12H16O3
Molecular Weight208.25
XLogP2.6
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count15
Formal Charge0
Complexity324
SMILES
CCCCCC1=CC(=O)C=C(C1=O)OC
InChI
InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3
InChIKey
WLWIMKWZMGJRBS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Primin
CAS: 15121-94-5
CID: 84800
Formula: C12H16O3
MW: 208.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.25
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass208.109944368
Monoisotopic Mass208.109944368
Topological Polar Surface Area43.4 Ų
Heavy Atom Count15
Formal Charge0
Complexity324
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TN2101-01Primin

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