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Showing Compound 1,4-Cineole (FDB014936)

Record Information
Version1.0
Creation date2010-04-08 22:11:33 UTC
Update date2019-11-26 03:10:58 UTC
Primary IDFDB014936
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,4-Cineole
Description1,4-Cineole belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a significant number of articles have been published on 1,4-Cineole.
CAS Number470-67-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,4-Epoxy-p-menthaneKegg
1,4-CineolHMDB
1-Isopropyl-4-methyl-7-oxabicyclo(2.2.1)heptaneHMDB
1-Isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptaneHMDB
1-Isopropyl-4-methylbicyclo[2.2.1]heptaneHMDB
1-Methyl-4-(1-methylethyl)-7-oxabicyclo(2.2.1)heptaneHMDB
1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptaneHMDB
1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane, 9ciHMDB
7-oxabicyclo(2.2.1)Heptane, 1-isopropyl-4-methyl- (6ci)HMDB
IsocineoleHMDB
IsocinepleHMDB
P-CineoleHMDB
P-Menthane, 1,4-epoxyHMDB
1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane, 9CIdb_source
1,4-Cineoledb_source
1,4-Epoxy-P-menthaneKegg
7-Oxabicyclo(2.2.1)heptane, 1-isopropyl-4-methyl-biospider
7-Oxabicyclo(2.2.1)heptane, 1-isopropyl-4-methyl- (6CI)biospider
7-Oxabicyclo(2.2.1)heptane, 1-methyl-4-(1-methylethyl)-biospider
7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-biospider
P-cineolebiospider
p-Menthane, 1,4-epoxybiospider
p-Menthane, 1,4-epoxy-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.058 g/LALOGPS
logP2.31ALOGPS
logP2.5ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.71 m³·mol⁻¹ChemAxon
Polarizability18.89 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18O
IUPAC name1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
InChI IdentifierInChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3
InChI KeyRFFOTVCVTJUTAD-UHFFFAOYSA-N
Isomeric SMILESCC(C)C12CCC(C)(CC1)O2
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
Classification
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Bicyclic monoterpenoid
  • Tetrahydrofuran
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 77.87%; H 11.76%; O 10.37%DFC
Melting Point1 oC
Boiling PointBp 173-174°DFC
Experimental Water SolubilityNot Available
Experimental logP2.97GRIFFIN,S ET AL. (1999)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.9DFC
Refractive Indexn20D 1.4470DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1,4-Cineole, non-derivatized, GC-MS Spectrumsplash10-01ox-9300000000-b9a5b5d2f98cced31647Spectrum
GC-MS1,4-Cineole, non-derivatized, GC-MS Spectrumsplash10-01xx-9500000000-a318fb72cb983bf328bdSpectrum
GC-MS1,4-Cineole, non-derivatized, GC-MS Spectrumsplash10-01ox-9300000000-b9a5b5d2f98cced31647Spectrum
GC-MS1,4-Cineole, non-derivatized, GC-MS Spectrumsplash10-01xx-9500000000-a318fb72cb983bf328bdSpectrum
Predicted GC-MS1,4-Cineole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-4900000000-bdc12e60fcbd39f1835cSpectrum
Predicted GC-MS1,4-Cineole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-dddd2f9cdd5cb5b073192016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-dceb1fb237319528cf1c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-2900000000-571ee3b396093a2396862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-f31d792cd2a066e8f6d82016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-3d49e541e98afbae6fdc2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zmr-2900000000-d8a5501eed1b480a13e22016-08-04View 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-0900000000-d2363ae8d4dbdcccda802021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0900000000-dea631cb559c531e8d8b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1900000000-61a5843d11f2b1969caf2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08g0-2900000000-1ce225c60ad3a899db292021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054x-9700000000-0a3a8813a78b2bd04a552021-09-25View Spectrum
NMRNot Available
ChemSpider ID9702
ChEMBL IDCHEMBL2288022
KEGG Compound IDC16909
Pubchem Compound ID10106
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36096
CRC / DFC (Dictionary of Food Compounds) IDJXK58-S:JXK58-S
EAFUS ID640
Dr. Duke ID1,4-CINEOLE
BIGG IDNot Available
KNApSAcK IDC00010825
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID470-67-7
GoodScent IDrw1029041
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
spice
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
cooling
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pine
  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.
camphor
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
terpene
  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.
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).