Record Information
Version1.0
Creation date2010-04-08 22:08:48 UTC
Update date2018-05-28 23:25:40 UTC
Primary IDFDB009806
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylacetophenone
Description2-Methylacetophenone, also known as docusate hydrogen or 1-(2-tolyl)ethanone, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Thus, 2-methylacetophenone is considered to be a fatty ester lipid molecule. 2-Methylacetophenone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number577-16-2
Structure
Thumb
Synonyms
SynonymSource
Docusate hydrogenKegg
Docusic acid hydrogenGenerator
1,4-Bis(2-ethylhexyl) sulfosuccinic acidHMDB
1,4-Bis(2-ethylhexyl) sulphosuccinateHMDB
1,4-Bis(2-ethylhexyl) sulphosuccinic acidHMDB
1-(2-Methylphenyl)-ethanoneHMDB
1-(2-Methylphenyl)ethanoneHMDB
1-(2-Tolyl)ethanoneHMDB
1-(Methylphenyl)-ethanoneHMDB
1-(Methylphenyl)ethan-1-oneHMDB
2'-Methyl-acetophenoneHMDB
2'-MethylacetophenoneHMDB
2'-MethylacetylphenoneHMDB
2-AcetyltolueneHMDB
Acetophenone, 2'-methyl- (8ci)HMDB
Ethanone, 1-(2-methylphenyl)- (9ci)HMDB
Methyl O-tolyl ketoneHMDB
O-AcetyltolueneHMDB
O-Methyl acetophenoneHMDB
O-MethylacetophenoneHMDB
Aerosol otMeSH
DEH na SSMeSH
Dioctyl sulfosuccinate, sodiumMeSH
Dioctyl sulfosuccinic acid, ammonium saltMeSH
Dioctyl sulfosuccinic acid, barium saltMeSH
Dioctylsulphosuccinate, sodiumMeSH
DocusateMeSH
Docusate potassiumMeSH
Sodium bis(2-ethylhexyl)sulfosuccinateMeSH
Sodium dioctylsulphosuccinateMeSH
DOSSMeSH
Dioctyl sulfosuccinic acidMeSH
Dioctyl sulfosuccinic acid, calcium saltMeSH
Sulfosuccinates, dioctylMeSH
Diethylhexyl sodium sulfosuccinateMeSH
DEH-na-SSMeSH
Dioctyl sulfosuccinateMeSH
Dioctyl sulfosuccinatesMeSH
Dioctyl sulfosuccinic acid, sodium saltMeSH
Docusate calciumMeSH
Sodium sulfosuccinate, diethylhexylMeSH
Sulfosuccinate, diethylhexyl sodiumMeSH
Sulfosuccinate, dioctylMeSH
Sulfosuccinic acid bis(2-ethylhexyl) esterMeSH
ColaceMeSH
Dioctyl sulfosuccinic acid, magnesium saltMeSH
Dioctyl sulfosuccinic acid, potassium saltMeSH
DioctylsulfosuccinateMeSH
Docusate sodiumMeSH
Sodium dioctyl sulfosuccinateMeSH
Acetophenone, 2'-methyl-biospider
Acetophenone, 2'-methyl- (8CI)biospider
Ethanone, 1-(2-methylphenyl)-biospider
Ethanone, 1-(2-methylphenyl)- (9CI)biospider
Ethanone, 1-(methylphenyl)-biospider
Methyl o-tolyl ketonebiospider
O-acetyltoluenebiospider
O-methyl acetophenonebiospider
O-methylacetophenonebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.004 g/LALOGPS
logP2.48ALOGPS
logP5.24ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)-0.75ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area106.97 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity107.35 m³·mol⁻¹ChemAxon
Polarizability46.82 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC20H38O7S
IUPAC name1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid
InChI IdentifierInChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)
InChI KeyHNSDLXPSAYFUHK-UHFFFAOYSA-N
Isomeric SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O
Average Molecular Weight422.577
Monoisotopic Molecular Weight422.23382426
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
  • Dicarboxylic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Alkanesulfonic acid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBoiling Pt : 214 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
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-8589000000-ed1a8e482c548d0d69cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006x-4593600000-64c1dcfdc735b5a9f1e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-5962000000-72d6315c5b4c4451c27bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9300000000-e317d8e2bdacb7b017abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03k9-0951800000-03e7fe830c1ae9e90281View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2920000000-fae1819955dafa4e82ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fu-9710000000-0e19e547616c9ebf7be1View in MoNA
ChemSpider ID10862
ChEMBL IDNot Available
KEGG Compound IDC07874
Pubchem Compound ID11339
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32386
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2229
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1057601
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.
hawthorn
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
anisic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coumarinic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  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