Record Information
Version1.0
Creation date2010-04-08 22:15:06 UTC
Update date2015-07-21 06:46:17 UTC
Primary IDFDB020539
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameButyl salicylate
DescriptionPresent in mountain papaya (Carica pubescens). Flavouring agent
CAS Number2052-14-4
Structure
Thumb
Synonyms
SynonymSource
2-Hydroxy-benzoic acid, butyl esterbiospider
Benzoic acid, 2-hydroxy-, butyl esterbiospider
Benzoic acid, hydroxy-, butyl esterbiospider
Brunolbiospider
Butyl (2-hydroxyphenyl)formatebiospider
Butyl 2-hydroxybenzoatedb_source
Butyl hydroxybenzoatebiospider
Butyl o-hydroxybenzoatebiospider
Butyl salicylatedb_source
FEMA 3650db_source
N-butyl o-hydroxybenzoatebiospider
N-butyl salicylatebiospider
Salicylic acid n-butyl esterbiospider
Salicylic acid, butyl esterbiospider
Predicted PropertiesNot Available
Chemical FormulaC11H14O3
IUPAC name
InChI IdentifierInChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7,12H,2-3,8H2,1H3
InChI KeyInChIKey=YFDUWSBGVPBWKF-UHFFFAOYSA-N
Isomeric SMILESCCCCOC(=O)C1=CC=CC=C1O
Average Molecular Weight194
Monoisotopic Molecular Weight194
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 68.02%; H 7.26%; O 24.71%DFC
Melting PointMp 6°DFC
Boiling PointBp12 131°DFC
Experimental Water SolubilityNot Available
Experimental logP4.63KORENMAN,YI & DANILOV,VN (1990)
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-5900000000-6067ba05f2403e53bd30View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-3900000000-efe18a9589df0537f04fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-8c363d7b843ec30dd80aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-ecc73d6f1204d08019f2View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-4900000000-713f351b660137cec24aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-4910000000-eedddc8abf5bc65b2136View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3900000000-89dec723070b6953f5bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9500000000-06c239abd3c9d21c1cf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zml-9200000000-65fd7d950aa3eb4d1735View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-e55112850130e746463fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-7900000000-23cf4f0f58655781afc1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-8ec988134670bd348c76View in MoNA
ChemSpider ID15495
ChEMBL IDCHEMBL2260713
KEGG Compound IDNot Available
Pubchem Compound ID16330
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40730
CRC / DFC (Dictionary of Food Compounds) IDBLP36-T:MTK25-L
EAFUS ID431
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1013801
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
harsh
  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.
ethyl benzoate
  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