Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:09:57 UTC
Update date2018-01-23 19:19:42 UTC
Primary IDFDB012011
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDimethyl succinate
DescriptionPresent in roasted filberts. Flavouring ingredient. Dimethyl succinate is found in nuts.
CAS Number106-65-0
Structure
Thumb
Synonyms
SynonymSource
1,4-Dimethyl butanedioic acidGenerator
Butanedioic acid, 1,4-dimethyl esterHMDB
Butanedioic acid, dimethyl esterHMDB
CH3OC(O)CH2CH2C(O)OCH3HMDB
DBE-4HMDB
DBE-4 dibasic esterHMDB
Dimethyl ester OF succinic acidHMDB
DimethylsuccinateHMDB
FEMA 2396HMDB
Methyl butanedioateHMDB
Methyl succinateHMDB
Succinic acid dimethyl esterHMDB
Succinic acid, dimethyl esterHMDB
Dimethyl succinateMeSH
Dimethyl butanedioatebiospider
Dimethyl ester of succinic acidbiospider
Dimethyl succinic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility67 g/LALOGPS
logP0.2ALOGPS
logP-0.11ChemAxon
logS-0.34ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity33.08 m³·mol⁻¹ChemAxon
Polarizability14.27 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H10O4
IUPAC name1,4-dimethyl butanedioate
InChI IdentifierInChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3
InChI KeyMUXOBHXGJLMRAB-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)CCC(=O)OC
Average Molecular Weight146.1412
Monoisotopic Molecular Weight146.057908808
Classification
Description belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Dicarboxylic acid or derivatives
  • Methyl ester
  • Carboxylic acid ester
  • 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 stateLiquid
Physical DescriptionNot Available
Mass CompositionC 49.31%; H 6.90%; O 43.79%DFC
Melting PointMp 19°DFC
Boiling PointBp11 80°DFC
Experimental Water Solubility1st ed, 5:831]
Experimental logP0.35HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd184 1.12DFC
Refractive Indexn20D 1.4197DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-9700000000-a5816c939f45d0df9f23View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-9500000000-c195fe7b6f9368cc8661View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-5900000000-3fa4f2e4fd1516958b42View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-0900000000-0e64cb9a284ec8ab9250View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-9400000000-cb3f9b045e51f533a8e0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-8900000000-cbb2443772e2180e08e1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-9700000000-a5816c939f45d0df9f23View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-9500000000-c195fe7b6f9368cc8661View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-5900000000-3fa4f2e4fd1516958b42View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-0900000000-0e64cb9a284ec8ab9250View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-9400000000-cb3f9b045e51f533a8e0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-8900000000-cbb2443772e2180e08e1View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9300000000-f53fb6e02e43fe5e819aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-cd5f13b968db727393afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-3900000000-548aaf5315b41f088acaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-5d4f47f6c139c1367035View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-1900000000-35f2f0323633fed535aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kk-4900000000-304552701b084e11ba48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-9b9869b242d9b647654cView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID13848341
ChEMBL IDCHEMBL556489
KEGG Compound IDNot Available
Pubchem Compound ID7820
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33837
CRC / DFC (Dictionary of Food Compounds) IDCBG32-P:HCM63-N
EAFUS ID1033
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1021021
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.
green
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference