Record Information
Version1.0
Creation date2010-04-08 22:04:32 UTC
Update date2018-05-28 22:35:07 UTC
Primary IDFDB000373
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePrenyl acetate
DescriptionConstituent of ylang-ylang oil. Prenyl acetate is found in fats and oils.
CAS Number1191-16-8
Structure
Thumb
Synonyms
SynonymSource
3-Methylbut-2-en-1-yl acetic acidGenerator
2-Buten-1-ol, 3-methyl-, 1-acetateHMDB
2-Buten-1-ol, 3-methyl-, acetateHMDB
3,3-Dimethyl allyl acetateHMDB
3,3-Dimethylallyl acetateHMDB
3-Methyl, but-2-enyl acetateHMDB
3-Methyl-2-buten-1-ol acetateHMDB
3-Methyl-2-buten-1-ol, acetateHMDB
3-Methyl-2-buten-1-yl acetateHMDB
3-Methyl-2-butenyl acetateHMDB
3-Methyl-but-2-en-1-yl acetateHMDB
Dimethylallyl acetateHMDB
Isopent-2-enyl acetateHMDB
Prenyl acetateHMDB
Isopentenyl acetatedb_source
Predicted Properties
PropertyValueSource
Water Solubility8.66 g/LALOGPS
logP1.8ALOGPS
logP1.28ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.53 m³·mol⁻¹ChemAxon
Polarizability14.54 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H12O2
IUPAC name3-methylbut-2-en-1-yl acetate
InChI IdentifierInChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
InChI KeyXXIKYCPRDXIMQM-UHFFFAOYSA-N
Isomeric SMILESCC(C)=CCOC(C)=O
Average Molecular Weight128.169
Monoisotopic Molecular Weight128.083729628
Classification
Description belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • 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:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 65.60%; H 9.44%; O 24.97%DFC
Melting PointNot Available
Boiling PointBp32 54-56°DFC
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 Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9000000000-d42ea79643d21b0c3917View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9000000000-d42ea79643d21b0c3917View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-418d4d87dc6031d37065View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-8900000000-7eea7a1d2a2b2118e01aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-09c38060beda491a45adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9000000000-531061453301a4b8c647View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9800000000-3c80de8c9afadf0caee6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9100000000-30df5265a4007606aa11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-49c2b5e163c289d8c900View in MoNA
ChemSpider ID13834
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14489
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29314
CRC / DFC (Dictionary of Food Compounds) IDCBF17-J:BBH59-W
EAFUS ID3155
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1015091
SuperScent ID14489
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
lavender
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana
  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.
jasmin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ripe
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
heliotrope
  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