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Showing Compound Methyl octynecarboxylate (FDB003317)

Record Information
Version1.0
Creation date2010-04-08 22:05:45 UTC
Update date2015-07-20 21:53:36 UTC
Primary IDFDB003317
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl octynecarboxylate
DescriptionFlavouring ingredient
CAS Number111-80-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Methyl octynecarboxylic acidGenerator
1-Octynecarboxylic acid, methyl esterHMDB
2-Nonynoic acid methyl esterHMDB
Methyl 2-nonynoateHMDB
Methyl octyne carbonateHMDB
Methyloctyne carboxylateHMDB
1-Octynecarboxylate, methyl esterHMDB
2-Nonynoate methyl esterHMDB
Methyl 2-nonynoic acidHMDB
Methyl octyne carbonic acidHMDB
Methyloctyne carboxylic acidHMDB
2-Nonynoic acid, methyl esterHMDB
FEMA 2726HMDB
Methyl non-2-ynoateHMDB
Methyl octin carbonateHMDB
Methyl octine carbonateHMDB
Methyloctyne carbonateHMDB
Octynecarboxylic acid, methyl esterHMDB
Methyl non-2-ynoic acidGenerator
Methyl octynecarboxylatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.035 g/LALOGPS
logP3.56ALOGPS
logP3.62ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.06 m³·mol⁻¹ChemAxon
Polarizability20.46 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H16O2
IUPAC namemethyl non-2-ynoate
InChI IdentifierInChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3
InChI KeyNTLJTUMJJWVCTL-UHFFFAOYSA-N
Isomeric SMILESCCCCCCC#CC(=O)OC
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
Classification
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Ynoate ester
  • Methyl 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 Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 71.39%; H 9.59%; O 19.02%DFC
Melting PointNot Available
Boiling PointBp 232°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 Indexn25D 1.4470DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056v-9400000000-baa1c92743c7cf4e83baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0900000000-3d6bd3eaf9eb2ee05421View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0670-5900000000-4dbc1da3b105a55df3fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9000000000-1dd40be9bcc2d3340d66View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-8b24c2e053f0faba34a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-1900000000-e96f65c69de9ccad76adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052u-9500000000-58a2bdbd8af1449a394cView in MoNA
ChemSpider ID7845
ChEMBL IDCHEMBL3185173
KEGG Compound IDNot Available
Pubchem Compound ID8137
Pubchem Substance IDNot Available
ChEBI ID51749
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31273
CRC / DFC (Dictionary of Food Compounds) IDCVX39-N:CVX40-H
EAFUS ID2419
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1008391
SuperScent ID8137
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
violet
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. 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.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
melon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cucumber
  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