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Showing Compound (3S,6E)-Nerolidol (FDB021837)

Record Information
Version1.0
Creation date2011-05-09 16:27:12 UTC
Update date2015-07-21 06:56:29 UTC
Primary IDFDB021837
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3S,6E)-Nerolidol
Description(3S,6E)-Nerolidol, also known as (3S)-trans-nerolidol, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle (3S,6E)-Nerolidol is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number1119-38-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(+)-trans-NerolidolHMDB
(3S)-(e)-NerolidolHMDB
(3S)-trans-NerolidolHMDB
(S)-(+)-trans-NerolidolHMDB
(S)-trans-NerolidolHMDB
(S,e)-NerolidolHMDB
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (e)-(S)-(+)- (8ci)HMDB
3,7,11-Trimethyl-(3S,6E)-1,6,10-dodecatrien-3-olHMDB
3,7,11-Trimethyl-[S-(e)]-1,6,10-dodecatrien-3-olHMDB
trans-(+)-NerolidolHMDB
(3S)-(E)-Nerolidolmanual
(S,E)-Nerolidolmanual
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3S,6E)-manual
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (E)-(S)-(+)- (8CI)manual
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, [S-(E)]-manual
3,7,11-Trimethyl-(3S,6e)-1,6,10-dodecatrien-3-olHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP4.05ALOGPS
logP3.68ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)18.46ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity64.05 m³·mol⁻¹ChemAxon
Polarizability24.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H22O
IUPAC name(3S,6E)-3,7-dimethylundeca-1,6,10-trien-3-ol
InChI IdentifierInChI=1S/C13H22O/c1-5-7-9-12(3)10-8-11-13(4,14)6-2/h5-6,10,14H,1-2,7-9,11H2,3-4H3/b12-10+/t13-/m1/s1
InChI KeyJIFKIUVSUFVKTE-RSKUSDAESA-N
Isomeric SMILESC\C(CCC=C)=C/CC[C@](C)(O)C=C
Average Molecular Weight194.3132
Monoisotopic Molecular Weight194.167065326
Classification
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS(3S,6E)-Nerolidol, non-derivatized, GC-MS Spectrumsplash10-00kf-9300000000-87c392b8c742170b27d2Spectrum
Predicted GC-MS(3S,6E)-Nerolidol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9500000000-0a36ae94fa3b188bbcceSpectrum
Predicted GC-MS(3S,6E)-Nerolidol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-7940000000-c3211411f42209c3ff07Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-1900000000-ffb76017693215cbc7b92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-9700000000-1a594131a196a341a6032017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gc3-9000000000-b140041c258254e8e01d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-00b9029e73b2827d65042017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-f7c403f2cc4b4e2e755d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gk9-9700000000-1fec867209a88b7529062017-09-01View Spectrum
NMRNot Available
ChemSpider ID30777580
ChEMBL IDNot Available
KEGG Compound IDC09704
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI ID59958
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41629
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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 IDNerolidol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
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