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Ethyl 5-methylhex-5-enoat

CAT: 0013-GTR19239135-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239135-01Size:10 mg
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Description
Ethyl 5-methylhex-5-enoate is synthesized via the reaction of ethyl acrylate with isobutylene. This ester is utilized in organic synthesis and fragrance research, serving as a building block or intermediate in the development of compounds for in vitro studies.
CAS Number
39495-82-4
Purity
98.74% (May vary between batches)
Smiles
CCOC (=O) CCCC (C) =C
Molecular Formula
C9H16O2
Molecular Weight
156.22
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ethyl 5-methylhex-5-enoate
CAS Number39495-82-4
PubChem CID557516
IUPAC Nameethyl 5-methylhex-5-enoate
Molecular FormulaC9H16O2
Molecular Weight156.22
XLogP2.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count11
Formal Charge0
Complexity138
SMILES
CCOC(=O)CCCC(=C)C
InChI
InChI=1S/C9H16O2/c1-4-11-9(10)7-5-6-8(2)3/h2,4-7H2,1,3H3
InChIKey
YAGNKYLIKNJGBM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 5-methylhex-5-enoate
CAS: 39495-82-4
CID: 557516
Formula: C9H16O2
MW: 156.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight156.22
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass156.115029749
Monoisotopic Mass156.115029749
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity138
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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