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2-Isobutylthiazole

CAT: 0127-OR8109Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
18640-74-9
MDL Number
MFCD00005334
Purity
98%
Smiles
CC(C)Cc1nccs1

Chemical Information

2-Isobutylthiazole

2-isobutylthiazole is a 1,3-thiazole in which the hydrogen at position 2 has been replaced by an isobutyl group. A food flavour component with a green note that adds the characteristics of ripe tomatoes. Used in blackcurrent, papaya, melon, raspberry, and roast beef flavours, it also enhances the flavour of fresh lime. It has a role as a pheromone, a flavouring agent and a Maillard reaction product.

CAS Number18640-74-9
PubChem CID62725
IUPAC Name2-(2-methylpropyl)-1,3-thiazole
Molecular FormulaC7H11NS
Molecular Weight141.24
XLogP2.6
Topological Polar Surface Area41.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count9
Formal Charge0
Complexity83
SMILES
CC(C)CC1=NC=CS1
InChI
InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3
InChIKey
CMPVUVUNJQERIT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Isobutylthiazole
CAS: 18640-74-9
CID: 62725
Formula: C7H11NS
MW: 141.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight141.24
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass141.06122053
Monoisotopic Mass141.06122053
Topological Polar Surface Area41.1 Ų
Heavy Atom Count9
Formal Charge0
Complexity83
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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