Showing Compound (Z)-9-Cycloheptadecen-1-one (FDB003400)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:47 UTC

Update date

2015-07-20 21:54:57 UTC

Primary ID

FDB003400

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(Z)-9-Cycloheptadecen-1-one

Description

(Z)-9-Cycloheptadecen-1-one 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 (Z)-9-Cycloheptadecen-1-one is a sweet, animal, and clean tasting compound. Based on a literature review very few articles have been published on (Z)-9-Cycloheptadecen-1-one.

CAS Number

542-46-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(9Z)-9-Cycloheptadecen-1-one	HMDB
9-Cycloheptadecen-1-one	HMDB, MeSH
alpha-trans-Civettone	HMDB
cis-9-Cycloheptadecen-1-one	HMDB
cis-Civetone	HMDB
Civetone	HMDB, MeSH
Cycloheptadeca-9-en-1-one	HMDB
FEMA 3425	HMDB
Zibeton	HMDB
Civetone, (Z)-isomer	MeSH, HMDB
(Z)-9-Cycloheptadecen-1-one	biospider
9-Cycloheptadecen-1-one, (9Z)-	biospider
9-Cycloheptadecen-1-one, (Z)-	biospider
9-Cycloheptadecen-1-one, cis-	biospider
Cis-civetone	biospider
Civettone, alpha-trans-	biospider
cycloheptadeca-9-en-1-one	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.00016 g/L	ALOGPS
logP	6.43	ALOGPS
logP	6.02	ChemAxon
logS	-6.2	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	0	ChemAxon
Refractivity	79.98 m³·mol⁻¹	ChemAxon
Polarizability	31.78 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

C17H30O

IUPAC name

(9E)-cycloheptadec-9-en-1-one

InChI Identifier

InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1+

InChI Key

ZKVZSBSZTMPBQR-OWOJBTEDSA-N

Isomeric SMILES

O=C1CCCCCCC\C=C\CCCCCCC1

Average Molecular Weight

250.4195

Monoisotopic Molecular Weight

250.229665582

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

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 81.54%; H 12.07%; O 6.39%	DFC
Melting Point	Mp 32.5°	DFC
Boiling Point	Bp2 158-160°	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	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(Z)-9-Cycloheptadecen-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udi-0090000000-8016f64f545977151f87	Spectrum
Predicted GC-MS	(Z)-9-Cycloheptadecen-1-one, 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	splash10-0udi-0090000000-a4d5fea105bc894dc2e0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-646c8a2d9543cc799df6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0090000000-5b06a61a8240350d79c6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-11450ddf0cbfe5255608	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-11450ddf0cbfe5255608	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0090000000-44fa4abda5f8a2cf669e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-ae3c6075e88538564385	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-ae3c6075e88538564385	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0090000000-5c2573a039e66d08fcac	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f89-0090000000-05e46aadc511bcecd7fc	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-3ef818968028ca53d322	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0090000000-934e9e2e853f29cc4c4e	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

9509154

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

11334208

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31336

CRC / DFC (Dictionary of Food Compounds) ID

CXS23-T:CXS27-X

EAFUS ID

787

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

rw1003591

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