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Showing Compound Avocadyne 4-acetate (FDB003044)

Record Information
Version1.0
Creation date2010-04-08 22:05:38 UTC
Update date2019-11-26 02:58:23 UTC
Primary IDFDB003044
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAvocadyne 4-acetate
DescriptionAvocadyne 4-acetate belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on Avocadyne 4-acetate.
CAS Number28884-46-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.48ALOGPS
logP3.68ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)14.21ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity92.55 m³·mol⁻¹ChemAxon
Polarizability40.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H34O4
IUPAC name1,2-dihydroxyheptadec-16-yn-4-yl acetate
InChI IdentifierInChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23-17(2)21)15-18(22)16-20/h1,18-20,22H,4-16H2,2H3
InChI KeyFHGZOCAZNHYWAL-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OC(CCCCCCCCCCCC#C)CC(O)CO
Average Molecular Weight326.4709
Monoisotopic Molecular Weight326.245709576
Classification
Description Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain fatty alcohol
  • Fatty alcohol ester
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Acetylide
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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-MSAvocadyne 4-acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-08fu-9351000000-4756b0322b7de39cb737Spectrum
Predicted GC-MSAvocadyne 4-acetate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05tf-9422200000-60fe39348eb17d70ae7fSpectrum
Predicted GC-MSAvocadyne 4-acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAvocadyne 4-acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-3098000000-230d4298856983921a902015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-7092000000-7e2436a36255171311522015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9050000000-f70c39e3975251a8ca6e2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-8d2fe7d6582beda59b462021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9010000000-0942844917c57b10e15f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9010000000-317cf9a8bfb25ab397142021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05r0-1098000000-9f7317d20e64dee4332f2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-3291000000-00f66dfce376a534a4cb2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bc-6690000000-3af06f3bc8eaee87364e2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0670-0091000000-084673af2d402a56fe852021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kk-3290000000-a46d8ee2a7445ecf56212021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052k-9410000000-b8bdf48ae6d8a2b7f0f92021-09-22View Spectrum
NMRNot Available
ChemSpider ID22943408
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID45782986
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31049
CRC / DFC (Dictionary of Food Compounds) IDCQC64-H:CQC68-L
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