Back to Compounds

Showing Compound Ocimen quintoxide (FDB017424)

Record Information
Version1.0
Creation date2010-04-08 22:13:05 UTC
Update date2019-11-26 03:14:50 UTC
Primary IDFDB017424
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOcimen quintoxide
DescriptionOcimen quintoxide belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Ocimen quintoxide is a sweet, celery, and citrus tasting compound. Ocimen quintoxide is found, on average, in the highest concentration within limes (Citrus aurantiifolia). Ocimen quintoxide has also been detected, but not quantified in, citrus. This could make ocimen quintoxide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ocimen quintoxide.
CAS Number7416-35-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(+/-)-2,2-dimethyl-5-(1-methyl-1-propenyl)tetrahydrofuranHMDB
(e)-tetrahydro-2,2-Dimethyl-5-(1-methyl-1-propenyl)furanHMDB
2,2-Dimethyl-5-(1 -methyl-1-propenyl)-tetrahydrofuranHMDB
2,2-Dimethyl-5-(1-methyl-1-propenyl)tetrahydrofuranHMDB
2,2-Dimethyl-5-(1-methylpropen-1-yl)tetrahydrofuranHMDB
2,2-Dimethyl-5-(1-methylpropenyl)tetrahydrofuranHMDB
2,2-Dimethyl-5-(1-methylpropenyl)tetrhydrofuranHMDB
2,2-Dimethyl-5-[(1E)-1-methyl-1-propenyl]tetrahydrofuranHMDB
FEMA 3665HMDB
Ocimene quintoxideHMDB
tetrahydro-2,2-Dimethyl-5-(1-methyl-1-propenyl)-furanHMDB
tetrahydro-2,2-Dimethyl-5-(1-methylpropenyl)-furanHMDB
tetrahydro-2,2-Dimethyl-5-(1-methylpropenyl)furanHMDB
Tetrahydrofuran, 2,2-dimethyl-5-(1-methylpropenyl)HMDB
(+/-)-2,2-Dimethyl-5-(1-methyl-1-propenyl)tetrahydrofuranbiospider
(E)-Tetrahydro-2,2-dimethyl-5-(1-methyl-1-propenyl)furanbiospider
2,2-dimethyl-5-(1 -methyl-1-propenyl)-tetrahydrofuranbiospider
2,2-dimethyl-5-(1-methylpropenyl)tetrahydrofuranbiospider
Furan, tetrahydro-2,2-dimethyl-5-(1-methyl-1-propenyl)-biospider
Furan, tetrahydro-2,2-dimethyl-5-(1-methylpropenyl)-biospider
Ocimen quintoxidedb_source
Tetrahydro-2,2-dimethyl-5-(1-methyl-1-propenyl)-furanHMDB
Tetrahydro-2,2-dimethyl-5-(1-methylpropenyl)-furanHMDB
Tetrahydro-2,2-dimethyl-5-(1-methylpropenyl)furanbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.44 g/LALOGPS
logP3.82ALOGPS
logP2.65ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.4 m³·mol⁻¹ChemAxon
Polarizability18.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18O
IUPAC name5-[(2Z)-but-2-en-2-yl]-2,2-dimethyloxolane
InChI IdentifierInChI=1S/C10H18O/c1-5-8(2)9-6-7-10(3,4)11-9/h5,9H,6-7H2,1-4H3/b8-5-
InChI KeyLPEYLSKLVYWOEQ-YVMONPNESA-N
Isomeric SMILESC\C=C(\C)C1CCC(C)(C)O1
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
Classification
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.87%; H 11.76%; O 10.37%DFC
Melting PointNot Available
Boiling PointBp10 65°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D 0DFC
Spectroscopic UV DataNot Available
Densityd20 0.87DFC
Refractive Indexn20D 1.4662DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSOcimen quintoxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0api-9100000000-3e45e6b7489a54a80b2cSpectrum
Predicted GC-MSOcimen quintoxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4900000000-106bf8be04afc671b22f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9500000000-a1cd1f9371e8284e535c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9000000000-ad4a1bd25d555c8878782017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-31313d94f86c9928a5f32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-0518720457b9784963d72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-9200000000-73785431c856226297d62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-2fdd03f3be2a3a020f662021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k9t-9400000000-d084ce1a183e773cc8762021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9200000000-c6ce3b51c5db8fb8b6ca2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05nb-9000000000-74093bad29c2dce6b1992021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap3-9000000000-2f1b16c9e0e7a193e6492021-09-24View Spectrum
NMRNot Available
ChemSpider ID4941252
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6436627
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38185
CRC / DFC (Dictionary of Food Compounds) IDKXP99-P:KXP99-P
EAFUS ID1003
Dr. Duke ID2,2-DIMETHYL-5(-1)-METHYL-1-PROPENYL)TETRA-HYDROFURAN
BIGG IDNot Available
KNApSAcK IDC00010348
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007251
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
celery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
minty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.