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(2E)-3-Methyl-2-hexenoic Acid

CAT: 0572-TRC-M336140-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M336140-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
27960-21-0
Synonyms
(E)-3-Methyl-2-hexenoic Acid; trans-3-Methyl-2-hexenoic Acid
Hazard Statement
Harmful if swallowed; UN number: UN3265; Packing Group: II
Purity
>95% (GC)
Smiles
CCC\C(=C\C(=O)O)\C
Molecular Formula
C7H12O2
Molecular Weight
128.17
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

(2E)-3-Methyl-2-hexenoic acid

(2E)-3-methylhex-2-enoic acid is a monounsaturated fatty acid that is (2E)-hexenoic acid in which the hydrogen at position 3 has been replaced by a methyl group. A malodourous component in the sweat of schizophrenics. It is a monounsaturated fatty acid, a short-chain fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It is functionally related to a (2E)-hexenoic acid. It is a conjugate acid of a (2E)-3-methylhex-2-enoate.

CAS Number27960-21-0
PubChem CID6443739
IUPAC Name(E)-3-methylhex-2-enoic acid
Molecular FormulaC7H12O2
Molecular Weight128.17
XLogP2.2
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count9
Formal Charge0
Complexity125
SMILES
CCC/C(=C/C(=O)O)/C
InChI
InChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+
InChIKey
NTWSIWWJPQHFTO-AATRIKPKSA-N
Chemical Structure
2D Structure
2D structure of (2E)-3-Methyl-2-hexenoic acid
CAS: 27960-21-0
CID: 6443739
Formula: C7H12O2
MW: 128.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.17
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass128.083729621
Monoisotopic Mass128.083729621
Topological Polar Surface Area37.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity125
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
FM157047-01(2E) -3-Methyl-2-hexenoic acid
421537-01(2E) -2-Hexenoic Acid Methyl Ester
160159(2E) -2-Hexenoic Acid
sc-489448(2E) -2-Hexenoic Acid Methyl-d3 Ester
421535-01(2E) -2-Hexenoic Acid Ethyl Ester
278927-01(2E) -2-Hexenoic acid (3Z) -3-hexenyl ester
sc-2657842-Methyl-2-hexenoic acid
421536(2E) -2-Hexenoic Acid Ethyl-d5 Ester
FM157060-014-Methyl-3-hexenoic acid
ESS0523-01E-3-Methyl-2-Hexenoic Acid-D5

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