Showing Compound Menthone lactone (FDB020055)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:46 UTC

Update date

2018-05-29 01:44:46 UTC

Primary ID

FDB020055

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Menthone lactone

Description

Menthone lactone 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. Menthone lactone is a brown, maple syrup, and sugar tasting compound. Based on a literature review very few articles have been published on Menthone lactone.

CAS Number

499-54-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(4R-trans)-4-Methyl-7-(1-methylethyl)-2-oxepanone	HMDB
(4R-trans)-7-Isopropyl-4-methyloxepan-2-one	HMDB
3,7-Dimethyl-6-octanolide	HMDB
3-Methyl-6-isopropyl-6-hexanolide	HMDB
4-Methyl-7-(1-methylethyl)-(4R,7S)-2-oxepanone	HMDB
4-Methyl-7-(1-methylethyl)-2-oxepanone	ChEBI
4-Methyl-7-(1-methylethyl)oxepan-2-one	ChEBI
4-Methyl-7-(propan-2-yl)oxepan-2-one	HMDB
4-Methyl-7-isopropyl-2-oxepanone	ChEBI
6-Hydroxy-3,7-dimethylcaprylate epsilon-lactone	Generator

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.96 g/L	ALOGPS
logP	2.75	ALOGPS
logP	2.63	ChemAxon
logS	-2.2	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	1	ChemAxon
Refractivity	47.47 m³·mol⁻¹	ChemAxon
Polarizability	19.86 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

C10H18O2

IUPAC name

4-methyl-7-(propan-2-yl)oxepan-2-one

InChI Identifier

InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3

InChI Key

GGAXPLCKKANQED-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C1CCC(C)CC(=O)O1

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

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

epsilon-lactone (CHEBI:50243 )
Menthane monoterpenoids (C18066 )
a 7-isopropyl-4-methyloxepan-2-one (CPD-10108 )

Ontology

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 70.55%; H 10.66%; O 18.80%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Menthone lactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-054o-9200000000-dfe7802936a6f8238788	Spectrum
Predicted GC-MS	Menthone lactone, 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	splash10-00di-0900000000-c5086d0d85ae91a9c924	2016-06-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-5900000000-4182edaca42756c1efa9	2016-06-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9200000000-080327d8f6181722e63d	2016-06-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-74440884db83bf695d4e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-2900000000-d9d8351d71d217fa4456	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-060c-9100000000-d36b0f2508bc15153dc9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014l-2900000000-f82b92aef80f1b448acd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9200000000-30bc55a6f5652ca5fe49	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-dd6b1b28a7e670a9daea	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000x-9300000000-4452a04fd695c4ca4578	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9100000000-cb525712066fd306e013	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

56140

ChEMBL ID

Not Available

KEGG Compound ID

C18066

Pubchem Compound ID

62349

Pubchem Substance ID

Not Available

ChEBI ID

50243

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40330

CRC / DFC (Dictionary of Food Compounds) ID

MJY77-C:MJY85-D

EAFUS ID

1745

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

rw1027581

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

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
brown	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
maple syrup	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sugar	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.