Amyl propanoate (YMDB01636)

Identification

YMDB ID

YMDB01636

Name

Amyl propanoate

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

Pentyl propanoate, also known as amyl propionate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on Pentyl propanoate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Amyl propionate
N-Amyl n-propionate
n-Pentyl propanoate
n-Pentyl propionate
Pentyl propanate
Pentyl propanoate
Pentyl propionate
Propanoic acid, pentyl ester
Propionic acid, pentyl ester
Propionic acid pentyl ester
Amyl propionic acid
N-Pentyl propionic acid
Propionate pentyl ester
Pentyl propanoic acid
Amyl propanoate
N-Amyl propionate
Propionic acid, pentyl ester (6ci,7ci,8ci)

CAS number

624-54-4

Weight

Average: 144.2114
Monoisotopic: 144.115029756

InChI Key

TWSRVQVEYJNFKQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3

IUPAC Name

pentyl propanoate

Traditional IUPAC Name

amyl propionate

Chemical Formula

C₈H₁₆O₂

SMILES

CCCCCOC(=O)CC

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

propanoate ester (CHEBI:87373 )

Physical Properties

State

Liquid

Charge

Melting point

-73.1 °C

Experimental Properties

Property	Value	Reference
Water Solubility	0.81 mg/mL at 25 oC [HINE,J & MOOKERJEE,PK (1975)]	PhysProp
LogP	Not Available	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	1 g/L	ALOGPS
logP	2.93	ALOGPS
logP	2.39	ChemAxon
logS	-2.2	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	6	ChemAxon
Refractivity	40.51 m³·mol⁻¹	ChemAxon
Polarizability	17.51 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
Apricot	FDB008287
Fruity	FDB008287
Pineapple	FDB008287
Sweet	FDB008287

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)	splash10-0a6u-9000000000-11533b789e166ead320a	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6u-9000000000-11533b789e166ead320a	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9000000000-973891def00843d4c559	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	splash10-0002-7900000000-13cae92eb43bd687585c	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9100000000-9354d1e7ac50a39e0d72	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-f4226acb3745f07048dd	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-9700000000-eb49720900161892f8be	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9100000000-fbf9ad7fe8829a206120	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-ac25c9574b41c3e99411	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0079-9000000000-bb4d99f3ddf8032f197f	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-997bb3d13b7f8f8248d2	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9000000000-1eba7c78ff20c3952da4	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0596-9000000000-a9d9faa5eb947b8ccf75	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0596-9000000000-654c729d4c2a4d4f1765	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-bc263b0274aeb5473226	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	87373
HMDB ID	HMDB0031638
Pubchem Compound ID	12217
Kegg ID	Not Available
ChemSpider ID	11716
FOODB ID	FDB008287
Wikipedia ID	Pentyl propanoate
BioCyc ID	Not Available

Structure for #<Compound:0x95149db8>