Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:13:05 UTC
Update date2018-05-29 18:28:57 UTC
Primary IDFDB017424
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOcimen quintoxide
DescriptionOcimen quintoxide is a flavouring ingredient. It is found in lime oil (Citrus aurantifolia).
CAS Number7416-35-5
Structure
Thumb
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
Predicted Properties
PropertyValueSource
Water Solubility0.44 g/LALOGPS
logP3.82ALOGPS
logP2.65ChemAxon
logS-2.5ALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0api-9100000000-3e45e6b7489a54a80b2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4900000000-106bf8be04afc671b22fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9500000000-a1cd1f9371e8284e535cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9000000000-ad4a1bd25d555c887878View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-31313d94f86c9928a5f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-0518720457b9784963d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-9200000000-73785431c856226297d6View in MoNA
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
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.