Showing Compound Hexyl formate (FDB010854)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:20 UTC

Update date

2019-11-26 03:04:12 UTC

Primary ID

FDB010854

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hexyl formate

Description

Hexyl formate, also known as hexyl formic acid, 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). Hexyl formate is a sweet, apple, and banana tasting compound. Hexyl formate has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), pomes, green tea, apples (Malus pumila), and black tea. This could make hexyl formate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hexyl formate.

CAS Number

629-33-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
FEMA 2570	HMDB
Formic acid, hexyl ester	HMDB
Hexyl formate	db_source
Hexyl formiate	HMDB
Hexyl formic acid	Generator
Hexyl methanoate	HMDB
N-Hexyl formate	HMDB
N-hexyl formate	biospider
N-Hexyl methanoate	HMDB
N-hexyl methanoate	biospider

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	1 g/L	ALOGPS
logP	2.59	ALOGPS
logP	2.09	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	-6.8	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	36 m³·mol⁻¹	ChemAxon
Polarizability	15.44 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H14O2

IUPAC name

hexyl formate

InChI Identifier

InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3

InChI Key

OUGPMNMLWKSBRI-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCOC=O

Average Molecular Weight

130.1849

Monoisotopic Molecular Weight

130.099379692

Classification

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

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 155-156° (176.7°)	DFC
Charge	Not Available
Density	d204 0.88	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 64.58%; H 10.84%; O 24.58%	DFC
Melting Point	-62.6 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Hexyl formate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-d682a6e12d33e8c3346c	Spectrum
GC-MS	Hexyl formate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-d682a6e12d33e8c3346c	Spectrum
Predicted GC-MS	Hexyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6u-9000000000-80ab3978d3a5493f0035	Spectrum
Predicted GC-MS	Hexyl formate, 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	splash10-001r-6900000000-748db9ad7658ba51b903	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9100000000-4779abb5f41cd05ac069	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-55bf10fbbe9000691e21	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-f8d8081266ba890fced9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-9600000000-bd84fde087358c8ac92c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-06182a451284c91d80f5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fb9-1900000000-3c3c1b4caf8299731896	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-d948d5d95ae14e701f57	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-8662dab8d04bba105409	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-9000000000-16ba12b1b2e930815008	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-51b4bb2c7acdc4a6e985	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-c3f8ebb8273b9649241b	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55123

ChEMBL ID

CHEMBL2270391

KEGG Compound ID

Not Available

Pubchem Compound ID

61177

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32874

CRC / DFC (Dictionary of Food Compounds) ID

DBR03-V:FQO55-U

EAFUS ID

1679

Dr. Duke ID

HEXYL-FORMATE

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

rw1023931

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

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

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Showing 1 to 1 of 1 entries

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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