Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:18:18 UTC
Update Date2022-03-07 02:57:05 UTC
HMDB IDHMDB0041613
Secondary Accession Numbers
  • HMDB41613
Metabolite Identification
Common NameBis(1-methylethyl) hexanedioate
DescriptionBis(1-methylethyl) hexanedioate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Bis(1-methylethyl) hexanedioate.
Structure
Data?1563863683
Synonyms
ValueSource
Bis(1-methylethyl) hexanedioic acidGenerator
Diisopropyl esterHMDB
Hexanedioic acid, 9ciHMDB
Adipic acid diisopropyl esterMeSH
Chemical FormulaC12H22O4
Average Molecular Weight230.304
Monoisotopic Molecular Weight230.151809188
IUPAC Name1,6-bis(propan-2-yl) hexanedioate
Traditional Namediisopropyl adipate
CAS Registry Number6938-94-9
SMILES
CC(C)OC(=O)CCCCC(=O)OC(C)C
InChI Identifier
InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3
InChI KeyZDQWESQEGGJUCH-UHFFFAOYSA-N
Chemical Taxonomy
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
  • 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 Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-1 °CNot Available
Boiling Point251.00 to 253.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility55.61 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.676 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.18 g/LALOGPS
logP2.79ALOGPS
logP2.33ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity60.61 m³·mol⁻¹ChemAxon
Polarizability26.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+156.46531661259
DarkChem[M-H]-155.06731661259
DeepCCS[M+H]+156.33730932474
DeepCCS[M-H]-153.97930932474
DeepCCS[M-2H]-188.19630932474
DeepCCS[M+Na]+163.42530932474
AllCCS[M+H]+158.932859911
AllCCS[M+H-H2O]+155.732859911
AllCCS[M+NH4]+162.032859911
AllCCS[M+Na]+162.832859911
AllCCS[M-H]-157.932859911
AllCCS[M+Na-2H]-159.232859911
AllCCS[M+HCOO]-160.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bis(1-methylethyl) hexanedioateCC(C)OC(=O)CCCCC(=O)OC(C)C1914.7Standard polar33892256
Bis(1-methylethyl) hexanedioateCC(C)OC(=O)CCCCC(=O)OC(C)C1397.5Standard non polar33892256
Bis(1-methylethyl) hexanedioateCC(C)OC(=O)CCCCC(=O)OC(C)C1426.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Bis(1-methylethyl) hexanedioate EI-B (Non-derivatized)splash10-004l-8900000000-1203c50a00ac4df4e6fd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Bis(1-methylethyl) hexanedioate CI-B (Non-derivatized)splash10-0089-0970000000-609857f7f208ed31e6442017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Bis(1-methylethyl) hexanedioate EI-B (Non-derivatized)splash10-0fb9-3900000000-0301cb1f7aa767a055742017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Bis(1-methylethyl) hexanedioate EI-B (Non-derivatized)splash10-004i-5900000000-94c538c8026f184585592017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Bis(1-methylethyl) hexanedioate EI-B (Non-derivatized)splash10-004l-8900000000-1203c50a00ac4df4e6fd2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Bis(1-methylethyl) hexanedioate CI-B (Non-derivatized)splash10-0089-0970000000-609857f7f208ed31e6442018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Bis(1-methylethyl) hexanedioate EI-B (Non-derivatized)splash10-0fb9-3900000000-0301cb1f7aa767a055742018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Bis(1-methylethyl) hexanedioate EI-B (Non-derivatized)splash10-004i-5900000000-94c538c8026f184585592018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bis(1-methylethyl) hexanedioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9600000000-674067c1a9c6b6efc93d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bis(1-methylethyl) hexanedioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 10V, Positive-QTOFsplash10-001i-3890000000-e55c81e9c8cdf9e9e4982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 20V, Positive-QTOFsplash10-03e9-8910000000-ad8ddfd73e248747183c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 40V, Positive-QTOFsplash10-01ox-9100000000-087eda75e620c9a9ff582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 10V, Negative-QTOFsplash10-004i-4290000000-3feefd560b61c2d25f9d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 20V, Negative-QTOFsplash10-0a4i-9220000000-ef572690a71dd027a6952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 40V, Negative-QTOFsplash10-0a4i-9000000000-1bbc69f99ccbd64fa9822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 10V, Negative-QTOFsplash10-00or-0890000000-353cdfbc3c2c7b18b83f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 20V, Negative-QTOFsplash10-0690-3920000000-03e80542f6525d74013d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 40V, Negative-QTOFsplash10-0a6r-9800000000-63eb9a9c52269287cf872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 10V, Positive-QTOFsplash10-001a-1930000000-9995a9a48463910ac50e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 20V, Positive-QTOFsplash10-0002-1900000000-e89c70214d2c1878da3a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(1-methylethyl) hexanedioate 40V, Positive-QTOFsplash10-052f-9000000000-d82fe681dcd8886de3612021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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
FooDB IDFDB021768
KNApSAcK IDNot Available
Chemspider ID21853
KEGG Compound IDC14523
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23368
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1299391
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.