Methyl Trans-3-Hexenoate

CAT: 0127-OR1028637-01Size: 5 gDry Ice: NoHazardous: No

1 / 1

CAT#:0127-OR1028637-01Size:5 g

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

2396-78-3

Synonyms

Methyl (E) -hex-3-enoate

Purity

97%

Smiles

CC/C=C/CC(=O)OC

Chemical Information

Methyl 3-hexenoate

Methyl hex-3-enoate has been reported in Annona muricata and Nicotiana tabacum with data available.

CAS Number	2396-78-3
PubChem CID	61311
IUPAC Name	methyl hex-3-enoate
Molecular Formula	C7H12O2
Molecular Weight	128.17
XLogP	1.5
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	9
Formal Charge	0
Complexity	105

SMILES

CCC=CCC(=O)OC

InChI

InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3

InChIKey

XEAIHUDTEINXFG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2396-78-3

CID: 61311

Formula: C7H12O2

MW: 128.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	128.17
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	128.083729621
Monoisotopic Mass	128.083729621
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	105
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR937124-01	Ethyl trans-2-hexenoate
OR310602	Ethyl-3-methyl-2-hexenoate
OR952905-01	Methyl 2-hexenoate
BUP11425-01	Ethyl 3-hexenoate
OR6031-01	Ethyl 3-hexenoate
OR317101-01	Methyl trans-3-hydroxycyclobutanecarboxylate
OR1013883-01	Methyl Trans-3-Methoxyacrylate
OR1012682-01	Cis-3-Hexenyl Cis-3-Hexenoate
OR1078991-01	Trans-3-Methyl-2-pentene
OR1035651-01	Methyl trans-3-aminocyclopentanecarboxylate hydrochloride