Showing Compound Pentyl heptanoate (FDB015083)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:38 UTC

Update date

2015-07-20 23:14:42 UTC

Primary ID

FDB015083

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Pentyl heptanoate

Description

Pentyl heptanoate 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 Pentyl heptanoate.

CAS Number

7493-82-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Pentyl heptanoic acid	Generator
Amyl enanthate	HMDB
Amyl heptanoate	HMDB
Amyl heptoate	HMDB
Amyl heptylate	HMDB
Amyl oenanthate	HMDB
FEMA 2073	HMDB
Heptanoic acid, pentyl ester	HMDB
Pentyl heptanoate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.7	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	25.86 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H24O2

IUPAC name

pentyl heptanoate

InChI Identifier

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

InChI Key

PSQMUBJRXIGVIT-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCC(=O)OCCCCC

Average Molecular Weight

200.3178

Monoisotopic Molecular Weight

200.177630012

Classification

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

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 71.95%; H 12.08%; O 15.97%	DFC
Melting Point	Mp -49.5°	DFC
Boiling Point	Bp 245-246°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d20 0.85	DFC
Refractive Index	n20D 1.4263	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Pentyl heptanoate, non-derivatized, GC-MS Spectrum	splash10-006x-9200000000-c427b25d7c4b53e55413	Spectrum
GC-MS	Pentyl heptanoate, non-derivatized, GC-MS Spectrum	splash10-006x-9200000000-c427b25d7c4b53e55413	Spectrum
Predicted GC-MS	Pentyl heptanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0abl-9400000000-b12eb87e13ee5830dde0	Spectrum
Predicted GC-MS	Pentyl heptanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2590000000-6ced888b50f9d15f1a5b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ir9-9410000000-e3504f6b9d2996918e50	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9000000000-fd555c2920e0622d4a61	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ot-1900000000-f9e3f5770a6fffa46b92	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-3900000000-a26d000eaae8e683ba8f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08g3-9400000000-5639e9acf12b914b1f94	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001r-9610000000-166a837549f881a9e896	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-9100000000-378b906ddb50a1ad0675	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-96f7a8e2a1ab00f684b3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-93c5a0e59ebb33ffbaa2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-2900000000-b2a0cfb75820c1851f85	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0nmi-4900000000-c11c950f889e5236347d	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55341

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61415

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36225

CRC / DFC (Dictionary of Food Compounds) ID

DBM10-W:JYC05-T

EAFUS ID

202

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1003581

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
ethereal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
unripe banana	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coconut	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lemon	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.