Showing Compound Heptyl heptanoate (FDB012870)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:24 UTC

Update date

2018-05-28 23:39:49 UTC

Primary ID

FDB012870

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Heptyl heptanoate

Description

Heptyl 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 small amount of articles have been published on Heptyl heptanoate.

CAS Number

624-09-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Heptyl heptanoic acid	Generator
Heptanoic acid, heptyl ester	HMDB
Heptyl heptoate	HMDB
Heptyl heptanoate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	5.63	ALOGPS
logP	5.06	ChemAxon
logS	-5.2	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	12	ChemAxon
Refractivity	68.12 m³·mol⁻¹	ChemAxon
Polarizability	30.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H28O2

IUPAC name

heptyl heptanoate

InChI Identifier

InChI=1S/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3

InChI Key

QOIIBPAJVWFEPE-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCOC(=O)CCCCCC

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

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:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 73.63%; H 12.36%; O 14.01%	DFC
Melting Point	-33 oC
Boiling Point	Bp 274°	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	d 0.86	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Heptyl heptanoate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9100000000-a7738627837f6b952746	Spectrum
GC-MS	Heptyl heptanoate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9100000000-a7738627837f6b952746	Spectrum
Predicted GC-MS	Heptyl heptanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03ds-9700000000-8db7571abe101e109c36	Spectrum
Predicted GC-MS	Heptyl 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	splash10-004i-4490000000-af475c3e5c7d458718e7	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9310000000-f0eb6a14a8c25ed93623	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052g-9100000000-7d41478aae07e93c0276	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-1980000000-c4fa8ee5e84bca701d2e	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-2910000000-9edf733bd1cfb3545308	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fu-9500000000-3e52dc0d37270c647561	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-0970000000-5cf24146f5ae8f24560b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-0920000000-0eb01dc4221742134e79	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-2900000000-f3cff285b89793b199ca	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01si-9820000000-d13c61533316e9b4237a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08mr-9300000000-d38e1c055abe3b0c6d6b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-87ccc38d35cf701e630c	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

62559

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

69350

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34461

CRC / DFC (Dictionary of Food Compounds) ID

DBM12-Y:HMO67-T

EAFUS ID

1604

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

rw1026041

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
grassy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference