Showing Compound 3-Heptanone (FDB008058)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:54 UTC

Update date

2019-11-26 03:02:00 UTC

Primary ID

FDB008058

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Heptanone

Description

3-Heptanone, also known as aethylbutylketon, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 3-heptanone is considered to be an oxygenated hydrocarbon. 3-Heptanone is a fatty, fruity, and green tasting compound. 3-Heptanone has been detected, but not quantified in, a few different foods, such as corns (Zea mays), spearmints (Mentha spicata), and sweet cherries (Prunus avium). This could make 3-heptanone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Heptanone.

CAS Number

106-35-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Aethylbutylketon	ChEBI
Butyl ethyl ketone	ChEBI
Ethyl N-butyl ketone	ChEBI
Ethyl-N-butyl ketone	ChEBI
Ethylbutylcetone	ChEBI
N-Butyl ethyl ketone	ChEBI
Alkaline potassium sodium tartrate	HMDB
Eptan-3-one	HMDB
Ethyl butyl ketone	HMDB
Ethyl butyl ketone 3-heptanone	HMDB
Ethylbutylketon	HMDB
Etilbutilchetone	HMDB
Fehling'S reagent II for sugars	HMDB
FEMA 2545	HMDB
Heptan-3-ON	HMDB
Heptan-3-one	HMDB
N-C4H9COC2H5	HMDB
N-Heptan-3-one	HMDB
3-Heptanone	ChEBI
Aethylbutylketon (german)	biospider
Ethyl butyl ketone 3-Heptanone	biospider
Ethyl n-butyl ketone	biospider
Ethyl-n-butyl ketone	biospider
Fehling's reagent II for sugars	biospider
Heptan-3-on	biospider
N-butyl ethyl ketone	biospider
n-C4H9COC2H5	biospider
n-Heptan-3-one	biospider

Predicted Properties

Property	Value	Source
Water Solubility	3.96 g/L	ALOGPS
logP	2.09	ALOGPS
logP	2.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.65 m³·mol⁻¹	ChemAxon
Polarizability	14.27 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

C7H14O

IUPAC name

heptan-3-one

InChI Identifier

InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3

InChI Key

NGAZZOYFWWSOGK-UHFFFAOYSA-N

Isomeric SMILES

CCCCC(=O)CC

Average Molecular Weight

114.1855

Monoisotopic Molecular Weight

114.10446507

Classification

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dialkyl ketone (CHEBI:50139 )
Oxygenated hydrocarbons (LMFA12000047 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Biofluid and excreta:

Feces

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

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	-39 oC
Boiling Point	Bp 149-152°	DFC
Experimental Water Solubility	4.3 mg/mL at 20 oC	FLICK,EW (1991)
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 0.82	DFC
Refractive Index	n20D 1.4115	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Heptanone, non-derivatized, GC-MS Spectrum	splash10-056r-9000000000-4e65dc079db33fe23a4b	Spectrum
GC-MS	3-Heptanone, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-40ada3eeb51322d0129f	Spectrum
GC-MS	3-Heptanone, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-884a26b430e5a2b0ca43	Spectrum
GC-MS	3-Heptanone, non-derivatized, GC-MS Spectrum	splash10-0ab9-9100000000-0bdca1841d57cf5f49f6	Spectrum
GC-MS	3-Heptanone, non-derivatized, GC-MS Spectrum	splash10-056r-9000000000-4e65dc079db33fe23a4b	Spectrum
GC-MS	3-Heptanone, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-40ada3eeb51322d0129f	Spectrum
GC-MS	3-Heptanone, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-884a26b430e5a2b0ca43	Spectrum
GC-MS	3-Heptanone, non-derivatized, GC-MS Spectrum	splash10-0ab9-9100000000-0bdca1841d57cf5f49f6	Spectrum
Predicted GC-MS	3-Heptanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9000000000-a320b93f9115562ce5f6	Spectrum
Predicted GC-MS	3-Heptanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Heptanone, 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	splash10-014i-3900000000-cc0299b1fd1f8d3066fa	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066u-9300000000-6831d09e5cd8fc71f518	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-b0923efd762ce51af5db	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-ed06430f7e365b62957c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9800000000-86d6d6228d505357fc8f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-9000000000-b6800cb34f7041dc1399	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-e5f9eee19c5507170ec7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-7b0a60d669f2350c1b68	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-4e5af4aed079f320ab94	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-9a528a431b2e9c020507	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bu0-9300000000-8beb1e276bd09d17aee2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-57385ebe4566be6e6e97	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7514

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

7802

Pubchem Substance ID

Not Available

ChEBI ID

50139

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31482

CRC / DFC (Dictionary of Food Compounds) ID

DBM26-F:DBM26-F

EAFUS ID

1581

Dr. Duke ID

HEPTAN-3-ONE

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

rw1025651

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
powerful	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.
fatty	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.