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Showing Compound Avocadene 2-acetate (FDB003039)

Record Information
Version1.0
Creation date2010-04-08 22:05:38 UTC
Update date2019-11-26 02:58:23 UTC
Primary IDFDB003039
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAvocadene 2-acetate
DescriptionAvocadene 2-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 Avocadene 2-acetate.
CAS Number51352-69-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0029 g/LALOGPS
logP4.7ALOGPS
logP4.19ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)14.53ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity94.13 m³·mol⁻¹ChemAxon
Polarizability40.72 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H36O4
IUPAC name1,4-dihydroxyheptadec-16-en-2-yl acetate
InChI IdentifierInChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)15-19(16-20)23-17(2)21/h3,18-20,22H,1,4-16H2,2H3
InChI KeyLUIGTZGBXWZJAX-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OC(CO)CC(O)CCCCCCCCCCCC=C
Average Molecular Weight328.4867
Monoisotopic Molecular Weight328.26135964
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
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • 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-MSAvocadene 2-acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dl-9661000000-26b3d224ef21c0382556Spectrum
Predicted GC-MSAvocadene 2-acetate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9230200000-27ecce8933bfeb3f5d86Spectrum
Predicted GC-MSAvocadene 2-acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - , positivesplash10-0532-9610000000-a82d7296addc0a649d102017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-000t-9300000000-379e5385cb28ec76ff162017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-053s-9830000000-0f9f9a8f2fa30b7b33432017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0400-2298000000-03816b9868d54dbeb2472016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0i03-3491000000-2ac2ab07f02412aa2c262016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0296-9630000000-7917c869a963580bfabc2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-8269000000-793d003c59d981f642bb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9251000000-fb9388885e013c47af942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9010000000-d2276bfd10f1dbfc1cb92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-6359000000-d1c0f4d7467a910c76032021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-5391000000-db48756b2056659ee7882021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mk-9210000000-3afe0278b2fbe642df482021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-2090000000-ea9bf7baf4d875379d012021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-6090000000-031716661c1b6b6949712021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9010000000-ed1c1b7686be4016c1482021-09-25View Spectrum
NMRNot Available
ChemSpider ID24022888
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID45360032
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31044
CRC / DFC (Dictionary of Food Compounds) IDCQC49-G:CQC51-B
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
No data available in table
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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