Methyl trans-3-hexenoate

CAT: 0931-T207072-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T207072-01Size:50 mg

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CAS Number

13894-61-6

Target

Others

Related Pathways

Others

Purity

0.9987

Bioactivity

Methyl trans-3-hexenoate is an ester compound characterized by the trans configuration of its double bond, Methyl trans-3-hexenoate is widely employed as a synthetic flavor and fragrance agent due to its fresh, fruity, and green odor profile, making it a common ingredient in the formulations used by the cosmetic and personal care industry.

Smiles

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

Molecular Formula

C7H12O2

Molecular Weight

128.17

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Methyl (E)-3-hexenoate

(3E)-methyl 3-hexenoate has been reported in Annona muricata with data available.

CAS Number	13894-61-6
PubChem CID	5362782
IUPAC Name	methyl (E)-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

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

InChI

InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3/b5-4+

InChIKey

XEAIHUDTEINXFG-SNAWJCMRSA-N

Chemical Structure

2D Structure

CAS: 13894-61-6

CID: 5362782

Formula: C7H12O2

MW: 128.17

Interactive 3D Structure

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View on PubChem Raw 3D data

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	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
GTR19260844-01	Methyl trans-3-hexenoate
sc-269594	Methyl trans-2-hexenoate
OR952905-01	Methyl 2-hexenoate
OR310602	Ethyl-3-methyl-2-hexenoate
sc-235796	Methyl 5-hexenoate
FM168847-01	Methyl 5-methyl-2-hexenoate
GTR19243296-01	Methyl (2E) -2-hexenoate
M19800	Methyl 2-hexenoate 98%
TRC-E824495-5G	Ethyl 5-Methyl-5-hexenoate
TRC-E344420-500MG	Ethyl 2-Methyl-5-hexenoate

Methyl trans-3-hexenoate

Chemical Information

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