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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:06:29 UTC
Update Date2019-01-11 19:54:22 UTC
HMDB IDHMDB0037849
Secondary Accession Numbers
  • HMDB37849
Metabolite Identification
Common NameHexyl 2-methylpropanoate
DescriptionHexyl 2-methylpropanoate is a flavouring ingredient.
Structure
Data?1547236462
Synonyms
ValueSource
(Phenylmethyl)-penicillinHMDB
(Phenylmethyl)-penicillinic acidHMDB
(Phenylmethyl)penicillinHMDB
(Phenylmethyl)penicillinic acidHMDB
1-Hexyl isobutyrateHMDB
AbbocillinHMDB
BenzopenicillinHMDB
Benzyl-6-aminopenicillinic acidHMDB
Benzyl-penicillinic acidHMDB
BenzylpenicillinHMDB
Benzylpenicillin gHMDB
Benzylpenicillinic acidHMDB
Caproyl isobutyrateHMDB
CilloralHMDB
CilopenHMDB
Compocillin gHMDB
CosmopenHMDB
DropcillinHMDB
Free benzylpenicillinHMDB
Free penicillin gHMDB
Free penicillin IIHMDB
GalofakHMDB
GelacillinHMDB
Hexyl isobutanoateHMDB
Hexyl isobutyrateHMDB
Isobutyric acid, hexyl esterHMDB
LiquacillinHMDB
N-Hexyl isobutanoateHMDB
N-Hexyl isobutyrateHMDB
PenicillinHMDB
Penicillin gHMDB
Penicillin g potassium saltHMDB
PentidsHMDB
PharmacillinHMDB
Phenylacetamidopenicillanic acidHMDB
PradupenHMDB
Specilline gHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Namehexyl 2-methylpropanoate
Traditional Namehexyl 2-methylpropanoate
CAS Registry Number2349-07-7
SMILES
CCCCCCOC(=O)C(C)C
InChI Identifier
InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3
InChI KeyCYHBDKTZDLSRMY-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbo atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP3.9ALOGPS
logP3.38ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.69 m³·mol⁻¹ChemAxon
Polarizability21.56 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-e382ce27aa50afae3581JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-e382ce27aa50afae3581JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9100000000-a0e9f7833d3b1286f40bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-6900000000-a8f2d460f863d9c3ec1eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9100000000-e71026d12d04cc85305cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-10a1787fbdb8f44fbe95JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-4900000000-83e5fa2724344f0ee3f7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9200000000-36899d22f3bbf5131183JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-e7ec1507d0ab0dbb0200JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017000
KNApSAcK IDNot Available
Chemspider ID15988
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16872
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wiese B, Martin K: Determination of benzylpenicillin in plasma and lymph at the ng ml-1 level by reversed-phase liquid chromatography in combination with digital subtraction chromatography technique. J Pharm Biomed Anal. 1989;7(1):107-18. [PubMed:2488601 ]
  2. TRENNER NR, BUHS RP: A crystalline form of benzylpenicillinic acid. J Am Chem Soc. 1948 Sep;70(9):2897-2900. [PubMed:18882518 ]
  3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .