Hexyl hexanoate (YMDB01710)

Identification

YMDB ID

YMDB01710

Name

Hexyl hexanoate

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

Hexyl hexanoate, also known as hexyl caproate or hexyl hexoic acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Hexyl hexanoate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Hexanoic acid, hexyl ester
Hexyl caproate
Hexyl hexoate
hexyl n-hexanoate
n-Hexyl caproate
n-Hexyl hexanoate
n-Hexyl n-hexanoate
Capryl caproate
Hexanoic acid hexyl ester
Capryl caproic acid
Hexanoate hexyl ester
Hexanoate, hexyl ester
Hexyl caproic acid
Hexyl hexoic acid
N-Hexyl caproic acid
N-Hexyl hexanoic acid
N-Hexyl N-hexanoic acid
Hexyl hexanoic acid
FEMA 2572

CAS number

6378-65-0

Weight

Average: 200.3178
Monoisotopic: 200.177630012

InChI Key

NCDCLPBOMHPFCV-UHFFFAOYSA-N

InChI

InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3

IUPAC Name

hexyl hexanoate

Traditional IUPAC Name

hexanoic acid, hexyl ester

Chemical Formula

C₁₂H₂₄O₂

SMILES

CCCCCCOC(=O)CCCCC

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010438 )

Physical Properties

State

Liquid

Charge

Melting point

-55 °C

Experimental Properties

Property	Value	Reference
Water Solubility	Not Available	PhysProp
LogP	Not Available	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.71	ALOGPS
logP	4.17	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	58.92 m³·mol⁻¹	ChemAxon
Polarizability	25.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Flavour/Odour	Source
Apple peel	FDB011707
Cut grass	FDB011707
Fresh	FDB011707
Fruity	FDB011707
Herbal	FDB011707
Peach	FDB011707
Vegetable	FDB011707

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-33bceaef03295494e537	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-33bceaef03295494e537	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0acc-9200000000-983e12286cae57d6f4c8	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-7390000000-01e6dba123e775e14f11	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9100000000-26e0ff2854d62257ca32	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-9000000000-5c4a7c20ee65adff9b56	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-5900000000-d7429771a4fff5a524a3	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-7900000000-4a06c98375dfb5ad5aa6	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05te-9100000000-ee0b5f35b924ac6de3bb	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-8900000000-b28d35960749f7490f19	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9800000000-d20ee06b5513c6efa3ca	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kb-9000000000-424180a16b881d5862fa	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4u-9000000000-ecd2c537b6dbe33753ec	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0592-9000000000-cd9294b56099e68f9764	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5c-9000000000-4b8052a470388ac991be	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	156492
HMDB ID	HMDB0033619
Pubchem Compound ID	10886
Kegg ID	Not Available
ChemSpider ID	21430
FOODB ID	FDB011707
Wikipedia ID	Not Available
BioCyc ID	Not Available

Structure for #<Compound:0x04008288>