2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIENYL METHANAL (CHEM007734)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:29:40 UTC
Update Date2016-11-09 01:13:39 UTC
Accession NumberCHEM007734
Identification
Common Name2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIENYL METHANAL
ClassSmall Molecule
DescriptionA monoterpenoid formally derived from beta-cyclocitral by dehydrogenation.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2,6,6-Trimethylcyclohexa-1,3-dienyl)methanalChEBI
1,1,3-Trimethyl-2-formylcyclohexa-2,4-dieneChEBI
2,6,6-Trimethyl-1,3-cyclohexadiene-1-carboxaldehydeChEBI
2,6,6-Trimethylcyclohexa-1,3-dienyl methanalChEBI
Dehydro-beta-cyclocitralChEBI
Dehydro-b-cyclocitralGenerator
Dehydro-β-cyclocitralGenerator
1-Formyl-2,6,6-trimethyl-1,3-cyclohexadieneHMDB
2,3-dihydro-2,2,6-TrimethylbenzaldehydeHMDB
2,6,6-Trimethyl-1,3-cyclohexadienalHMDB
2,6,6-Trimethyl-1,3-cyclohexadiene-1-carbaldehydeHMDB
2,6,6-Trimethyl-1,3-cyclohexadienecarboxaldehyde, 9ciHMDB
FEMA 3389HMDB
Chemical FormulaC10H14O
Average Molecular Mass150.218 g/mol
Monoisotopic Mass150.104 g/mol
CAS Registry Number116-26-7
IUPAC Name2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde
Traditional Namesafranal
SMILESCC1=C(C=O)C(C)(C)CC=C1
InChI IdentifierInChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3
InChI KeySGAWOGXMMPSZPB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxides
Sub ClassNot Available
Direct ParentOrganic oxides
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
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 Solubility1.36 g/LALOGPS
logP2.93ALOGPS
logP2.05ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.22 m³·mol⁻¹ChemAxon
Polarizability17.32 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kg9-2900000000-b082ebe4ee4447dc7980Spectrum
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-0900000000-b34ca14deaad2e3be8c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-9700000000-317a87cd8595a79b42d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9100000000-2993b4b7b24364148fafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-e83c23e4fe0dedd738e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-648f823a03c6712751e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05ng-8900000000-b0e87ace4983e8eca515Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-b7cb4601ae2fb08997c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dj-0900000000-449dca9897e0f3209324Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0900000000-861947f0491f909a2588Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-4900000000-f591f9acd9c148c93dd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9800000000-066e7f2d59fb906577f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar0-9300000000-c8eb85059ddf025ee54aSpectrum
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 IDHMDB0036061
FooDB IDFDB014884
Phenol Explorer IDNot Available
KNApSAcK IDC00035737
BiGG IDNot Available
BioCyc IDCPD-8669
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSafranal
Chemspider ID55000
ChEBI ID53169
PubChem Compound ID61041
Kegg Compound IDC17062
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Hosseinzadeh H, Sadeghnia HR: Protective effect of safranal on pentylenetetrazol-induced seizures in the rat: involvement of GABAergic and opioids systems. Phytomedicine. 2007 Apr;14(4):256-62. Epub 2006 May 16.
2. Boskabady MH, Aslani MR: Relaxant effect of Crocus sativus (saffron) on guinea-pig tracheal chains and its possible mechanisms. J Pharm Pharmacol. 2006 Oct;58(10):1385-90.
3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.