Showing Compound 3-Methylcyclopentadecanone (FDB012473)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:11 UTC

Update date

2015-07-20 22:50:52 UTC

Primary ID

FDB012473

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methylcyclopentadecanone

Description

3-Methylcyclopentadecanone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 3-Methylcyclopentadecanone is a sweet, animal, and fatty tasting compound. Based on a literature review very few articles have been published on 3-Methylcyclopentadecanone.

CAS Number

541-91-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(+/-)-muscone	HMDB
3-Methyl-1-cyclopentadecanone	HMDB
3-Methyl-cyclopentadecanone	HMDB
3-Methylcyclopentadecan-1-one	HMDB
5-Methyl-1-cyclopentadecanone	HMDB
DL-3-Methylcyclopentadecanone	HMDB, MeSH
DL-Muscone	HMDB
Exaltone	HMDB
FEMA 3434	HMDB
Methylexaltone	HMDB
Moschus ketone	HMDB
Muscone	HMDB
Muskone	HMDB, MeSH
3-Methylcyclopentadecanone	MeSH
(±)-Muscone	manual
3-Methylcyclopentadecanone, dl-	biospider
Cyclopentadecanone, 3-methyl-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.00021 g/L	ALOGPS
logP	5.95	ALOGPS
logP	5.78	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-7.4	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	0	ChemAxon
Refractivity	74.2 m³·mol⁻¹	ChemAxon
Polarizability	30.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C16H30O

IUPAC name

3-methylcyclopentadecan-1-one

InChI Identifier

InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3

InChI Key

ALHUZKCOMYUFRB-UHFFFAOYSA-N

Isomeric SMILES

CC1CCCCCCCCCCCCC(=O)C1

Average Molecular Weight

238.4088

Monoisotopic Molecular Weight

238.229665582

Classification

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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 80.61%; H 12.68%; O 6.71%	DFC
Melting Point	Not Available
Boiling Point	Boiling Pt : 329 oC
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	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-Methylcyclopentadecanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-0090000000-5dd8bf35694d7ec1ea22	Spectrum
Predicted GC-MS	3-Methylcyclopentadecanone, 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	splash10-000i-0290000000-22a13bdaf4faf595091f	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lj-1920000000-8ad1b6299f0499d4aa1a	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ls-0900000000-1aef44306f818f88c3b9	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-9a0029d6785687dfa75c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0290000000-bbf555cacd38b4db9c7d	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-8970000000-502b6391df8a93f9443b	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-0a6dd90f6443760f4b2c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-0a6dd90f6443760f4b2c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0090000000-1a76fce738f4c8fa8e16	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-e00cb517213f30327ae5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-0090000000-c7a62b5cbf385302dd37	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-0090000000-9413ad3179b67997ef56	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10483

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10947

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34181

CRC / DFC (Dictionary of Food Compounds) ID

HHF93-W:HHF93-W

EAFUS ID

2301

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

rw1025391

SuperScent ID

Not Available

Wikipedia ID

Muscone

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