Record Information
Version1.0
Creation date2010-04-08 22:13:09 UTC
Update date2015-07-20 23:39:37 UTC
Primary IDFDB017550
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGeranyl acetoacetate
DescriptionFlavouring ingredient
CAS Number10032-00-5
Structure
Thumb
Synonyms
SynonymSource
(e)-3,7-Dimethyl-2,6-octadienyl 3-oxobutanoateHMDB
(E)-3,7-Dimethyl-2,6-octadienyl acetoacetatebiospider
3,7-Dimethyl-2,6-octadien-1-yl 3-oxobutanoate, trans-biospider
3,7-Dimethyl-2,6-octadien-1-yl acetoacetate, trans-biospider
3,7-Dimethyl-2,6-octadienyl 3-oxobutanoate, (E)-biospider
3,7-Dimethyl-2,6-octadienyl acetoacetate, (E)-biospider
3,7-Dimethyl-2,6-octadienyl ester(e)-acetoacetic acidHMDB
Acetoacetic acid, 3,7-dimethyl-2,6-octadienyl esterbiospider
Acetoacetic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-biospider
FEMA 2510db_source
Geranyl 3-oxobutanoatebiospider
Geranyl acetoacetatedb_source
Geranyl beta-ketobutyratebiospider
trans-3,7-Dimethyl-2,6-octadien-1-yl 3-oxobutanoateHMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl acetoacetateHMDB
Predicted PropertiesNot Available
Chemical FormulaC14H22O3
IUPAC name
InChI IdentifierInChI=1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3/b12-8-
InChI KeyRYILZWKGLGVPOC-WQLSENKSSA-N
Isomeric SMILESCC(=O)CC(=O)OC\C=C(\C)CCC=C(C)C
Average Molecular Weight238.3227
Monoisotopic Molecular Weight238.15689457
Classification
ClassificationNot classified
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 stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.56%; H 9.30%; O 20.14%DFC
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
Densityd25 0.96DFC
Refractive Indexn25D 1.4670DFC
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID30777244
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID54611954
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38256
CRC / DFC (Dictionary of Food Compounds) IDJVC33-F:KYH02-A
EAFUS ID1468
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1024841
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
sweet
  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.
winey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fermented
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple skin
  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