Record Information
Version1.0
Creation date2010-04-08 22:08:10 UTC
Update date2019-11-26 03:02:53 UTC
Primary IDFDB008612
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Nerolidylcatechol
Description4-Nerolidylcatechol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 4-Nerolidylcatechol.
CAS Number74683-11-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0081 g/LALOGPS
logP6.49ALOGPS
logP6.37ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.26ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity100.94 m³·mol⁻¹ChemAxon
Polarizability38.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H30O2
IUPAC name4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
InChI IdentifierInChI=1S/C21H30O2/c1-6-21(5,18-12-13-19(22)20(23)15-18)14-8-11-17(4)10-7-9-16(2)3/h6,9,11-13,15,22-23H,1,7-8,10,14H2,2-5H3/b17-11+
InChI KeyZBZZDHDWRSFLAY-GZTJUZNOSA-N
Isomeric SMILESCC(C)=CCC\C(C)=C\CCC(C)(C=C)C1=CC(O)=C(O)C=C1
Average Molecular Weight314.4617
Monoisotopic Molecular Weight314.224580204
Classification
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Farsesane sesquiterpenoid
  • Sesquiterpenoid
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Nerolidylcatechol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-2930000000-5744e41784b4b3f1d870Spectrum
Predicted GC-MS4-Nerolidylcatechol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-4325900000-a612e2078ad72b0e7e9bSpectrum
Predicted GC-MS4-Nerolidylcatechol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0269000000-a34c785d7cd1d34cdde82016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3972000000-97ffd28b7f5fb930b2bb2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9620000000-b3f9c53b93644d136fb32016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-57aa690fbed4235f406a2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0149000000-38c630048d77241a741d2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-1490000000-3e3a9e0127649d71b9c62016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01c0-5921000000-7a886ffd8eb43f46adae2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0apj-9720000000-3ca75c98db6b6281ba942021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06tf-9700000000-2809bd9eba97e98dc3982021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-2514638890974c4f71f32021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0329000000-0b8f2aee1e132c1e064c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03y0-4922000000-897ec86c19e83b8983e62021-09-25View Spectrum
NMRNot Available
ChemSpider ID4509046
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5352089
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31924
CRC / DFC (Dictionary of Food Compounds) IDDOK95-C:DOK95-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference