LEMON GRASS, OIL (CYMBOPOGON CITRATUS DC. AND CYMBOPOGON FLEXUOSUSSTAPF) (CHEM006290)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:12:07 UTC
Update Date2016-11-09 01:09:42 UTC
Accession NumberCHEM006290
Identification
Common NameLEMON GRASS, OIL (CYMBOPOGON CITRATUS DC. AND CYMBOPOGON FLEXUOSUSSTAPF)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC51H84O5
Average Molecular Mass777.228 g/mol
Monoisotopic Mass776.632 g/mol
CAS Registry Number8007-02-1
IUPAC Name(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol; (2Z)-3,7-dimethylocta-2,6-dien-1-ol; (2Z)-3,7-dimethylocta-2,6-dienal; 1,2-dimethoxy-4-(prop-2-en-1-yl)benzene; 3,7-dimethylocta-1,6-diene
Traditional Name(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol; linalol; methyl eugenol; neral; nerol
SMILESCC(CCC=C(C)C)C=C.[H]\C(CO)=C(/C)CCC=C(C)C.[H]\C(C=O)=C(/C)CCC=C(C)C.[H]C1(O)C[C@]2([H])CC[C@@]1(C)C2(C)C.COC1=C(OC)C=C(CC=C)C=C1
InChI IdentifierInChI=1S/C11H14O2.2C10H18O.C10H16O.C10H18/c1-4-5-9-6-7-10(12-2)11(8-9)13-3;1-9(2)7-4-5-10(9,3)8(11)6-7;2*1-9(2)5-4-6-10(3)7-8-11;1-5-10(4)8-6-7-9(2)3/h4,6-8H,1,5H2,2-3H3;7-8,11H,4-6H2,1-3H3;5,7,11H,4,6,8H2,1-3H3;5,7-8H,4,6H2,1-3H3;5,7,10H,1,6,8H2,2-4H3/b;;2*10-7-;/t;7-,8?,10+;;;/m.0.../s1
InChI KeyPGGUYIATKYHYBE-TXQHLEIUSA-N
Chemical Taxonomy
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
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Bicyclic monoterpenoid
  • Bornane monoterpenoid
  • Aromatic monoterpenoid
  • Fatty alcohol
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Medium-chain aldehyde
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Enal
  • Cyclic alcohol
  • Alpha,beta-unsaturated aldehyde
  • Branched unsaturated hydrocarbon
  • Secondary alcohol
  • Ether
  • Organic oxygen compound
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Olefin
  • Carbonyl group
  • Aldehyde
  • Alcohol
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkNot Available
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 Solubility0.8 g/LALOGPS
logP2.83ALOGPS
logP2.76ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity53.27 m³·mol⁻¹ChemAxon
Polarizability19.89 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-7cf0ad835c6a2b815692Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-7cf0ad835c6a2b815692Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000900-7cf0ad835c6a2b815692Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000000900-e2fe8c264a7c21bfb29cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000000900-e2fe8c264a7c21bfb29cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0000000900-e2fe8c264a7c21bfb29cSpectrum
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6850743
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available