Thioctic Acid Impurity 35

CAT: 1299-RM-T090335-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-T090335-01Size:10 mg

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CAS Number

54653-25-7

Synonyms

Ethyl hex-5-enoate

Molecular Formula

C8H14O2

Molecular Weight

142.2

Target Alternative Name

Thioctic Acid

Chemical Information

Ethyl 5-hexenoate

Ethyl 5-hexenoate is the fatty acid ethyl ester of 5-hexenoic acid. It has a role as a metabolite and a flavouring agent.

CAS Number	54653-25-7
PubChem CID	6420258
IUPAC Name	ethyl hex-5-enoate
Molecular Formula	C8H14O2
Molecular Weight	142.20
XLogP	1.9
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	10
Formal Charge	0
Complexity	108

SMILES

CCOC(=O)CCCC=C

InChI

InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h3H,1,4-7H2,2H3

InChIKey

RJLJOXJZWMGEFD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 54653-25-7

CID: 6420258

Formula: C8H14O2

MW: 142.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	142.20
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	142.099379685
Monoisotopic Mass	142.099379685
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	108
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes