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2-Methylhex-2-enoic Acid

CAT: 0572-TRC-E521585-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E521585-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
28897-58-7
Hazard Statement
May be corrosive to metals; UN number: UN3265; Packing Group: III
Smiles
CCC\C=C(/C)\C(=O)O
Molecular Formula
C7H12O2
Molecular Weight
128.17
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-Hexenoic acid, 2-methyl-

2-methyl-2E-hexenoic acid is a medium-chain fatty acid.

CAS Number28897-58-7
PubChem CID5282650
IUPAC Name(E)-2-methylhex-2-enoic acid
Molecular FormulaC7H12O2
Molecular Weight128.17
XLogP2
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)/C(=O)O
InChI
InChI=1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+
InChIKey
AKOVMBAFZSPEQU-AATRIKPKSA-N
Chemical Structure
2D Structure
2D structure of 2-Hexenoic acid, 2-methyl-
CAS: 28897-58-7
CID: 5282650
Formula: C7H12O2
MW: 128.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.17
XLogP32
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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