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Hexyl hexanoate

CAT: 1410-M20280-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M20280-05Size:50 mg
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Description
Hexyl hexanoate is found in alcoholic beverages. Hexyl hexanoate is used in fruit flavouring. Hexyl hexanoate is present in many fruits Parmesan cheese alcoholic beverages and black tea. Hexyl hexanoate is a volatile component from fruit ripening.
CAS Number
6378-65-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
200.32
Molecular Formula
C12H24O2
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

Hexyl Hexanoate

Hexyl hexanoate is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with hexan-1-ol. It is a constituent found in passion fruit, apples, strawberries and wine. It has a role as a volatile oil component, a flavouring agent, a fragrance and a plant metabolite. It is functionally related to a hexan-1-ol.

CAS Number6378-65-0
PubChem CID22873
IUPAC Namehexyl hexanoate
Molecular FormulaC12H24O2
Molecular Weight200.32
XLogP4.4
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Heavy Atom Count14
Formal Charge0
Complexity132
SMILES
CCCCCCOC(=O)CCCCC
InChI
InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3
InChIKey
NCDCLPBOMHPFCV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hexyl Hexanoate
CAS: 6378-65-0
CID: 22873
Formula: C12H24O2
MW: 200.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight200.32
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Exact Mass200.177630004
Monoisotopic Mass200.177630004
Topological Polar Surface Area26.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity132
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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