2-Methyl-2-hexenoic acid

CAT: 0127-OR950127-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR950127-01Size:250 mg

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CAS Number

28897-58-7

MDL Number

MFCD00015855

Purity

95% (E)

Smiles

CCC\C=C(/C)\C(=O)O

Chemical Information

2-Hexenoic acid, 2-methyl-

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

CAS Number	28897-58-7
PubChem CID	5282650
IUPAC Name	(E)-2-methylhex-2-enoic acid
Molecular Formula	C7H12O2
Molecular Weight	128.17
XLogP	2
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	9
Formal Charge	0
Complexity	125

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

CAS: 28897-58-7

CID: 5282650

Formula: C7H12O2

MW: 128.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	128.17
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	128.083729621
Monoisotopic Mass	128.083729621
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	125
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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
OR1006989	(2E) -2-Hexenoic Acid Methyl Ester
OR301183-01	Trans-2-Hexenoic acid
OR923776-01	5-Hexenoic acid
OR1015270-01	Trans-3-Hexenoic Acid
OR1065643-01	Cis-3-Hexenoic acid
OR936754-01	2-Methyl-2-pentenoic acid
OR952994-01	2-Methyl-2-phenylpropionic acid
OR1093527	2-Methyl-γ-oxobenzenebutanoic acid
OR1010531-01	2-Methyl butyric acid
OR1059388-01	Boc- (R) -3-Amino-5-hexenoic acid

Catalog	Name
sc-265784	2-Methyl-2-hexenoic acid
FM157047-01	(2E) -3-Methyl-2-hexenoic acid
TRC-M336140-25MG	(2E)-3-Methyl-2-hexenoic Acid
421537-01	(2E) -2-Hexenoic Acid Methyl Ester
TRC-H294932-100MG	(2E)-2-Hexenoic Acid Methyl-d3 Ester
sc-489448	(2E) -2-Hexenoic Acid Methyl-d3 Ester
TRC-H294920-1G	(2E)-2-Hexenoic Acid
sc-229486C	Trans-2-Hexenoic acid
T205170-01	2-Amino-5-methyl-5-hexenoic acid
ESS0523-01	E-3-Methyl-2-Hexenoic Acid-D5