Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:12:19 UTC
Update date2018-05-29 01:25:16 UTC
Primary IDFDB016234
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCitronellyl butyrate
DescriptionConstituent of Ceylon citronella oil, tomato, orange juice and passion fruit juice. Flavouring ingredient. Citronellyl butyrate is found in many foods, some of which are garden tomato, citrus, fruits, and herbs and spices.
CAS Number141-16-2
Structure
Thumb
Synonyms
SynonymSource
Citronellyl butyric acidGenerator
(1)-3,7-Dimethyloct-6-enyl butyrateHMDB
3,7-Dimethyl-6-octen-1-yl butyrateHMDB
3,7-Dimethyl-6-octenyl butanoateHMDB
Butanoic acid, 3,7-dimethyl-6-octen-1-yl esterHMDB
Butanoic acid, 3,7-dimethyl-6-octenyl esterHMDB
Butyric acid, 3,7-dimethyl-6-octenyl ester (8ci)HMDB
Butyric acid, ester with citronellolHMDB
e275HMDB
FEMA 2312HMDB
Butyric acid, 3,7-dimethyl-6-octenyl ester (8CI)biospider
Citronellyl butyratedb_source
E275db_source
Predicted Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.93ALOGPS
logP4.34ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity68.87 m³·mol⁻¹ChemAxon
Polarizability28.23 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H26O2
IUPAC name3,7-dimethyloct-6-en-1-yl butanoate
InChI IdentifierInChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
InChI KeyXQPZQXTWYZAXAK-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)OCCC(C)CCC=C(C)C
Average Molecular Weight226.355
Monoisotopic Molecular Weight226.193280076
Classification
Description belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Monoterpenoid
  • Acyclic monoterpenoid
  • Fatty acid 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.29%; H 11.58%; O 14.14%DFC
Melting PointNot Available
Boiling PointBp12 134-135°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd44 0.9DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00rx-9100000000-adf929332f117b653cc7View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-008a-9300000000-5190c6b3c8ba0a74d864View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00rx-9100000000-adf929332f117b653cc7View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-008a-9300000000-5190c6b3c8ba0a74d864View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08ml-9700000000-7d5d14e3eb0c9f976b01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-6790000000-64129f846c392693a12fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9400000000-c87498cf8b86d83caebbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9100000000-d179c931bebfdf1013e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-8390000000-589cf0d48808257d7503View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9210000000-ceef9b887d1536dede0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ko-9200000000-6b5f1d9d65f23e6a0218View in MoNA
MSMass Spectrum (Electron Ionization)splash10-00rx-9100000000-a242f53795353291cf70View in MoNA
ChemSpider ID8503
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8835
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37227
CRC / DFC (Dictionary of Food Compounds) IDJRJ33-M:KOY17-X
EAFUS ID699
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID141-16-2
GoodScent IDrw1017851
SuperScent ID8835
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
fruit
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sweet
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fruity
  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.
tropical
  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.
geranium
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference