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

Record Information
Version1.0
Creation date2010-04-08 22:05:47 UTC
Update date2015-07-20 21:54:57 UTC
Primary IDFDB003400
Secondary Accession NumbersNot 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 Number542-46-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(9Z)-9-Cycloheptadecen-1-oneHMDB
9-Cycloheptadecen-1-oneHMDB, MeSH
alpha-trans-CivettoneHMDB
cis-9-Cycloheptadecen-1-oneHMDB
cis-CivetoneHMDB
CivetoneHMDB, MeSH
Cycloheptadeca-9-en-1-oneHMDB
FEMA 3425HMDB
ZibetonHMDB
Civetone, (Z)-isomerMeSH, HMDB
(Z)-9-Cycloheptadecen-1-onebiospider
9-Cycloheptadecen-1-one, (9Z)-biospider
9-Cycloheptadecen-1-one, (Z)-biospider
9-Cycloheptadecen-1-one, cis-biospider
Cis-civetonebiospider
Civettone, alpha-trans-biospider
cycloheptadeca-9-en-1-onebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00016 g/LALOGPS
logP6.43ALOGPS
logP6.02ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity79.98 m³·mol⁻¹ChemAxon
Polarizability31.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H30O
IUPAC name(9E)-cycloheptadec-9-en-1-one
InChI IdentifierInChI=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 KeyZKVZSBSZTMPBQR-OWOJBTEDSA-N
Isomeric SMILESO=C1CCCCCCC\C=C\CCCCCCC1
Average Molecular Weight250.4195
Monoisotopic Molecular Weight250.229665582
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.54%; H 12.07%; O 6.39%DFC
Melting PointMp 32.5°DFC
Boiling PointBp2 158-160°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(Z)-9-Cycloheptadecen-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-0090000000-8016f64f545977151f87Spectrum
Predicted GC-MS(Z)-9-Cycloheptadecen-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-a4d5fea105bc894dc2e02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-646c8a2d9543cc799df62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0090000000-5b06a61a8240350d79c62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-11450ddf0cbfe52556082017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-11450ddf0cbfe52556082017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0090000000-44fa4abda5f8a2cf669e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-ae3c6075e885385643852021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-ae3c6075e885385643852021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0090000000-5c2573a039e66d08fcac2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-0090000000-05e46aadc511bcecd7fc2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-3ef818968028ca53d3222021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0090000000-934e9e2e853f29cc4c4e2021-09-25View Spectrum
NMRNot Available
ChemSpider ID9509154
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11334208
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31336
CRC / DFC (Dictionary of Food Compounds) IDCXS23-T:CXS27-X
EAFUS ID787
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003591
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
clean
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musk
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
animal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference