1-(5-Isopropyl-2-methyl-cyclohex-2-enyl)-propan-1-one (CHEM019540)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:15:47 UTC
Update Date2026-05-20 16:53:49 UTC
Accession NumberCHEM019540
Identification
Common Name1-(5-Isopropyl-2-methyl-cyclohex-2-enyl)-propan-1-one
ClassSmall Molecule
DescriptionNerone, an Italian name derived from the word "nero" meaning "black", may refer to: Nero, the Italian form of the name of the Roman emperor Nerone (rapper) (born 1991), Italian rapper Nerone (1930 film), a comedy film starring Ettore Petrolini Nerone (1977 film), a comedy film starring Pippo Franco Nerone (Duni), an opera by Egidio Romualdo Duni Nerone (Boito), an opera by Arrigo Boito Nerone (Mascagni), an opera by Pietro Mascagni Néron (opera), an opera by Anton Rubenstein Monte Nerone, a mountain in the Umbrian Apennines of central Italy Torre di Nerone, part of the German Gothic Line of the Italian Campaign of World War II
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC13H22O
Average Molecular Mass194.318 g/mol
Monoisotopic Mass194.167 g/mol
CAS Registry Number31375-17-4
IUPAC NameNot Available
Traditional Name2-propionyl-6-menthene
SMILESCCC(=O)C1CC(CC=C1C)C(C)C
InChI IdentifierInChI=1S/C13H22O/c1-5-13(14)12-8-11(9(2)3)7-6-10(12)4/h6,9,11-12H,5,7-8H2,1-4H3
InChI KeyDZSVIVLGBJKQAP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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 Solubility0.067 g/LALOGPS
logP3.9ALOGPS
logP3.82ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)17.5ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity61.12 m³·mol⁻¹ChemAxon
Polarizability24.34 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-8dff842748bb3ac3df60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k92-9800000000-86a4a11aafda591120dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9200000000-4590f7cb35651b11b9e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-9eeb4284f4bf35825569Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-0fef52db4915aedcbdafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-3900000000-b2952eef80cf57d637dcSpectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNerone
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID35785
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available