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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:19 UTC
Update Date2022-03-07 02:52:50 UTC
HMDB IDHMDB0031153
Secondary Accession Numbers
  • HMDB31153
Metabolite Identification
Common NameDiisobutylcarbinol
DescriptionDiisobutylcarbinol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Diisobutylcarbinol is a mild, ethereal, and fermented tasting compound. Based on a literature review very few articles have been published on Diisobutylcarbinol.
Structure
Data?1563862089
Synonyms
ValueSource
2, 6-Dimethyl-4-heptanolHMDB
2,6-Dimethyl heptanol-4HMDB
2,6-Dimethyl-4-heptanolHMDB, MeSH
2,6-Dimethylheptanol-4HMDB
4-Hydroxy-2,6-dimethyl heptaneHMDB
FEMA 3140HMDB
Diisobutyl carbinolMeSH
Chemical FormulaC9H20O
Average Molecular Weight144.2545
Monoisotopic Molecular Weight144.151415262
IUPAC Name2,6-dimethylheptan-4-ol
Traditional Name2,6-dimethyl-4-heptanol
CAS Registry Number108-82-7
SMILES
CC(C)CC(O)CC(C)C
InChI Identifier
InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3
InChI KeyHXQPUEQDBSPXTE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point174.00 to 178.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.44 mg/mL at 25 °CNot Available
LogP2.918 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.03 g/LALOGPS
logP3.03ALOGPS
logP2.76ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)19.13ChemAxon
pKa (Strongest Basic)-0.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.78 m³·mol⁻¹ChemAxon
Polarizability18.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.67131661259
DarkChem[M-H]-130.07231661259
DeepCCS[M+H]+143.21230932474
DeepCCS[M-H]-140.63430932474
DeepCCS[M-2H]-176.80930932474
DeepCCS[M+Na]+152.21630932474
AllCCS[M+H]+135.532859911
AllCCS[M+H-H2O]+131.532859911
AllCCS[M+NH4]+139.232859911
AllCCS[M+Na]+140.332859911
AllCCS[M-H]-138.932859911
AllCCS[M+Na-2H]-141.432859911
AllCCS[M+HCOO]-144.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DiisobutylcarbinolCC(C)CC(O)CC(C)C1422.1Standard polar33892256
DiisobutylcarbinolCC(C)CC(O)CC(C)C991.3Standard non polar33892256
DiisobutylcarbinolCC(C)CC(O)CC(C)C1008.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Diisobutylcarbinol,1TMS,isomer #1CC(C)CC(CC(C)C)O[Si](C)(C)C1083.0Semi standard non polar33892256
Diisobutylcarbinol,1TBDMS,isomer #1CC(C)CC(CC(C)C)O[Si](C)(C)C(C)(C)C1286.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diisobutylcarbinol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-0663b1b013a048751fa52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diisobutylcarbinol GC-MS (1 TMS) - 70eV, Positivesplash10-0kp3-9310000000-8235a9a31b61078dc4722017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diisobutylcarbinol 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 - Diisobutylcarbinol 10V, Positive-QTOFsplash10-004j-0900000000-4cbf08a374cfca80e0ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisobutylcarbinol 20V, Positive-QTOFsplash10-056s-7900000000-c7ceca7c5d91a37d21ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisobutylcarbinol 40V, Positive-QTOFsplash10-0a4i-9100000000-a1a1b33697824978ce7c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisobutylcarbinol 10V, Negative-QTOFsplash10-0006-0900000000-510b9498331b9dcaf9662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisobutylcarbinol 20V, Negative-QTOFsplash10-0006-2900000000-4f89899ee977ade6ebc32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisobutylcarbinol 40V, Negative-QTOFsplash10-0a4i-9200000000-fbbebe5b8bfff3aa09552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisobutylcarbinol 10V, Negative-QTOFsplash10-0006-0900000000-e529e08a9fa63a62cf272021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisobutylcarbinol 20V, Negative-QTOFsplash10-0a4l-9600000000-76d2d6233e6cb2e8b5cb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisobutylcarbinol 40V, Negative-QTOFsplash10-014r-9000000000-3c083799231b17b7ed6b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisobutylcarbinol 10V, Positive-QTOFsplash10-0079-9200000000-79af3addbeca12102e732021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisobutylcarbinol 20V, Positive-QTOFsplash10-0a4r-9000000000-ba3e4573e3233c44d4fd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisobutylcarbinol 40V, Positive-QTOFsplash10-0006-9000000000-7df3e3566d4953af46252021-09-25Wishart LabView Spectrum
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
FooDB IDFDB003167
KNApSAcK IDC00016757
Chemspider ID7669
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7957
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035301
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .