Record Information
Version1.0
Creation date2010-04-08 22:13:26 UTC
Update date2015-07-21 06:24:38 UTC
Primary IDFDB017995
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAmyl salicylate
DescriptionFlavouring agent
CAS Number2050-08-0
Structure
Thumb
Synonyms
SynonymSource
2-Hydroxybenzoic acid, pentyl esterbiospider
Amyl salicylatedb_source
Benzoic acid, 2-hydroxy-, pentyl esterbiospider
N-Amyl salicylatebiospider
Pentyl 2-hydroxybenzoatedb_source
Pentyl salicylatebiospider
Salicylic acid, amyl esterbiospider
Salicylic acid, pentyl esterbiospider
Predicted PropertiesNot Available
Chemical FormulaC12H16O3
IUPAC name
InChI IdentifierInChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3
InChI KeyInChIKey=RANVDUNFZBMTBK-UHFFFAOYSA-N
Isomeric SMILESCCCCCOC(=O)C1=CC=CC=C1O
Average Molecular Weight208
Monoisotopic Molecular Weight208
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.21%; H 7.74%; O 23.05%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 270 oC
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)splash10-00di-3900000000-94088473a822420e5d55View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-88d42e919ce3ddaf593cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-5900000000-823a66674a48d253ed57View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-5900000000-33d2b1896a365588ad22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-3390000000-16a4501a287af6526fbbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9410000000-b1ecc556cd46b1ae0d72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fkc-9100000000-c7dd515aa0b4b10f9b62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-3390000000-3fc0d7bce7ea7261a891View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-9830000000-2b5613ccbe75bc35cf83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-bccef46c0a6addb55791View in MoNA
ChemSpider ID15465
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID16299
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38604
CRC / DFC (Dictionary of Food Compounds) IDBLP36-T:LDL02-O
EAFUS ID209
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1012551
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
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clover
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
azalea
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chocolate
  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