Record Information
Version1.0
Creation date2010-04-08 22:08:57 UTC
Update date2018-05-28 23:26:48 UTC
Primary IDFDB010077
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhytyl acetate
DescriptionPhytyl acetate belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Phytyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number10236-16-5
Structure
Thumb
Synonyms
SynonymSource
Phytyl acetic acidGenerator
(2E)-3,7,11,15-Tetramethylhexadec-2-en-1-yl acetateHMDB
(e)-Phytyl acetateHMDB
(R-(R*,r*-(e)))-3,7,11,15-tetramethylhexadec-2-enyl acetateHMDB
3,7,11,15-Tetramethyl-acetate(2E)-2-hexadecen-1-olHMDB
Acetic acid 3,7,11,15-tetramethyl-hexadec-2-enyl esterHMDB
(2E)-3,7,11,15-Tetramethylhexadec-2-en-1-yl acetic acidGenerator
(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl acetatebiospider
(e)-PHYTYL acetatebiospider
(R-(R*,R*-(E)))-3,7,11,15-Tetramethylhexadec-2-enyl acetatebiospider
2-hexadecen-1-ol, 3,7,11,15-tetramethyl-, acetate, (2E)-biospider
3,7,11,15-Tetramethyl-acetate(2e)-2-hexadecen-1-olHMDB
PHYTYL diphosphatebiospider
Trans-PHYTYL acetatebiospider
Predicted Properties
PropertyValueSource
Water Solubility4.0e-05 g/LALOGPS
logP8.22ALOGPS
logP7.48ChemAxon
logS-6.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity105.39 m³·mol⁻¹ChemAxon
Polarizability44.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC22H42O2
IUPAC name(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl acetate
InChI IdentifierInChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+
InChI KeyJIGCTXHIECXYRJ-LTGZKZEYSA-N
Isomeric SMILESCC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COC(C)=O
Average Molecular Weight338.5677
Monoisotopic Molecular Weight338.318480588
Classification
Description belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentAcyclic diterpenoids
Alternative Parents
Substituents
  • Acyclic diterpenoid
  • Fatty alcohol ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9782000000-b30e1cd0458c7ebcac8aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2196000000-69003e58fd8c4e2d23b3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4690000000-6c27bed77e3bc54c0d9fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9620000000-a7847438431ee21feb26JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-6039000000-f47b0109e790ab622424JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9021000000-63bb158d3b31cbd0260cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9030000000-b50298a4a23761167838JSpectraViewer
ChemSpider ID4933940
ChEMBL IDNot Available
KEGG Compound IDC05427
Pubchem Compound ID6428538
Pubchem Substance IDNot Available
ChEBI ID18187
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32470
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3037
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1052801
SuperScent IDNot Available
Wikipedia IDNot Available
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
Flavours
FlavorCitations
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference