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Cis-3-Hexenyl Hexanoate

CAT: 0804-HY-W014933-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W014933-01Size:100 mg
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Description
Cis-3-Hexenyl Hexanoate is an active compound. cis-3-Hexenyl Hexanoate can be isolated from Feijoa sellowiana[1].
CAS Number
31501-11-8
Product Name Alternative
N-Caproic acid cis-3-Hexen-1-yl ester
UNSPSC
12352211
Hazard Statement
H315, H319, H335
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/cis-3-hexenyl-hexanoate.html
Purity
99.95
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
CC/C=C\CCOC(CCCCC)=O
Molecular Formula
C12H22O2
Molecular Weight
198.30
Precautions
H315, H319, H335
References & Citations
[1]Shaw, G. J., et al. (1983) . Volatile constituents of feijoa—headspace analysis of intact fruit. Journal of the Science of Food and Agriculture, 34 (7), 743–747.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

3-Hexenyl hexanoate, (3Z)-

Cis-3-Hexenyl hexanoate is a fatty acid ester.

CAS Number31501-11-8
PubChem CID5352543
IUPAC Name[(Z)-hex-3-enyl] hexanoate
Molecular FormulaC12H22O2
Molecular Weight198.30
XLogP3.8
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Heavy Atom Count14
Formal Charge0
Complexity162
SMILES
CCCCCC(=O)OCC/C=C\CC
InChI
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-
InChIKey
RGACQXBDYBCJCY-ALCCZGGFSA-N
Chemical Structure
2D Structure
2D structure of 3-Hexenyl hexanoate, (3Z)-
CAS: 31501-11-8
CID: 5352543
Formula: C12H22O2
MW: 198.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.30
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Exact Mass198.161979940
Monoisotopic Mass198.161979940
Topological Polar Surface Area26.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity162
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T5598-01Cis-3-Hexenyl hexanoate
31501-11-8Cis-3-Hexenyl hexanoate (Leaf hexanoate)
sc-486956Trans-2-Hexenyl Hexanoate
OR1012695-01Cis-Hex-3-Enyl Hexanoate
sc-486957Cis-3-Hexen-1-yl Hexanoate
IDA03661-01Ingenol 3-hexanoate
TRC-M192460-500MG3-Mercaptohexyl Hexanoate
JH332786Pentan-3-yl hexanoate
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