Showing Compound 7-Hexyl-2-oxepanone (FDB018358)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:40 UTC

Update date

2015-07-21 06:27:20 UTC

Primary ID

FDB018358

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

7-Hexyl-2-oxepanone

Description

7-Hexyl-2-oxepanone belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. 7-Hexyl-2-oxepanone is a sweet, celery, and fruity tasting compound. Based on a literature review very few articles have been published on 7-Hexyl-2-oxepanone.

CAS Number

142285-19-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
6-Hexylhexanolide	HMDB
6-Hydroxydodecanoic acid epsilon-lactone	HMDB
7-Hexyl-2-oxepanone, 9ci, 8ci	HMDB
7-Hexyloxepan-2-one	HMDB
e-Dodecalactone	HMDB
epsilon-Dodecalactone	HMDB
epsilon-Hydroxydodecanoic acid lactone	HMDB
FEMA 3610	HMDB
7-Hexyl-2-oxepanone, 9CI, 8CI	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	4.21	ALOGPS
logP	3.76	ChemAxon
logS	-3.9	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	5	ChemAxon
Refractivity	56.86 m³·mol⁻¹	ChemAxon
Polarizability	24.38 Å³	ChemAxon
Number of Rings	1	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

C12H22O2

IUPAC name

7-hexyloxepan-2-one

InChI Identifier

InChI=1S/C12H22O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h11H,2-10H2,1H3

InChI Key

FRTMRFCNTDDSOB-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCC1CCCCC(=O)O1

Average Molecular Weight

198.3019

Monoisotopic Molecular Weight

198.161979948

Classification

Description

Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Not Available

Direct Parent

Lactones

Alternative Parents

Substituents

Caprolactone
Oxepane
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 72.68%; H 11.18%; O 16.14%	DFC
Melting Point	Not Available
Boiling Point	Bp1.8 130°	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	Not Available
Refractive Index	n20D 1.4627	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	7-Hexyl-2-oxepanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06di-9500000000-b2571d73f2d25daea494	Spectrum
Predicted GC-MS	7-Hexyl-2-oxepanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7-Hexyl-2-oxepanone, 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	splash10-0002-0900000000-3851b0ad3ae24975cc26	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-7900000000-4425a4e6ed8a83ed63c8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-7aba52cb8699d35f8def	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-59313ce76d1b26c7d096	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-1900000000-199b80314726f88a962c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9300000000-0a3d103702ff4c40b47e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-e1c4c7edfac216993e06	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-3900000000-a4c621654ec7e10904b0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-5900000000-5e92af218519da128c03	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-4900000000-b5553461a1d7076ded80	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052g-9400000000-ccd7058e581f943a8938	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-8de8dbe86b0da0f98d10	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55710

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61835

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38895

CRC / DFC (Dictionary of Food Compounds) ID

LJW06-L:LJW30-O

EAFUS ID

1072

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

rw1037061

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