3,6-DIHYDRO-4-METHYL-2(2-METHYLPROPEN-1-YL)-2H-PYRAN (CHEM005356)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:01:05 UTC
Update Date2016-11-09 01:09:31 UTC
Accession NumberCHEM005356
Identification
Common Name3,6-DIHYDRO-4-METHYL-2(2-METHYLPROPEN-1-YL)-2H-PYRAN
ClassSmall Molecule
DescriptionA member of the class of pyrans that is 3,6-dihydro-2H-pyran which is substituted at positions 2 and 4 by a 2-methylprop-1-en-1-yl group and a methyl group, respectively.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyranChEBI
3,6-Dihydro-4-methyl-2-(2-methylpropen-1-yl)-2H-pyranChEBI
3,6-Dihydro-4-methyl-2-(2-methylpropenyl)-2H-pyranChEBI
4-Methyl-2-(2-methyl-1-propen-1-yl)-3,6-dihydro-2H-pyranChEBI
4-Methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyranChEBI
Neryl oxideChEBI
Nerol oxideMeSH
Chemical FormulaC10H16O
Average Molecular Mass152.233 g/mol
Monoisotopic Mass152.120 g/mol
CAS Registry Number1786-08-9
IUPAC Name4-methyl-2-(2-methylprop-1-en-1-yl)-3,6-dihydro-2H-pyran
Traditional Name4-methyl-2-(2-methylprop-1-en-1-yl)-3,6-dihydro-2H-pyran
SMILESCC(C)=CC1CC(C)=CCO1
InChI IdentifierInChI=1S/C10H16O/c1-8(2)6-10-7-9(3)4-5-11-10/h4,6,10H,5,7H2,1-3H3
InChI KeyFRISMOQHTLZZRP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassNot Available
Direct ParentPyrans
Alternative Parents
Substituents
  • Pyran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.4 g/LALOGPS
logP3.17ALOGPS
logP2.43ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.19 m³·mol⁻¹ChemAxon
Polarizability18.66 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9000000000-c7728956a05defa6ddc5Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9000000000-c7728956a05defa6ddc5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0py0-9500000000-f3d29d3d5c62599d2c0aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-368a69826e2649ef9845Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uyj-9500000000-354b9b1ed1b49bee9201Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9000000000-0b3a09563832b518f44dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-44e765cd2daec5bef6c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-5900000000-8df464ef69bfcc97c688Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067i-9100000000-7599f12f73eed131a3e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0hft-9600000000-3fd3ea10d3d866324b8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9000000000-8b15d65ba863a573bcf2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9000000000-bcdd6d965b814b14515cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-c373c9eea3cebf186f53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-a60813a4e90968d64c3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9200000000-1741d255b40beefc00feSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038557
FooDB IDFDB020082
Phenol Explorer IDNot Available
KNApSAcK IDC00056008
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID55214
ChEBI ID144705
PubChem Compound ID61275
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10552622
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14971495
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=28317762
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8. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.