Record Information
Version1.0
Creation date2010-04-08 22:05:41 UTC
Update date2015-07-20 21:51:37 UTC
Primary IDFDB003167
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number108-82-7
Structure
Thumb
Synonyms
SynonymSource
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
2,6-Dimethylheptan-4-olbiospider
4-Heptanol, 2, 6-dimethyl-biospider
4-Heptanol, 2,6-dimethyl-biospider
Diisobutylcarbinoldb_source
Predicted Properties
PropertyValueSource
Water Solubility1.03 g/LALOGPS
logP3.03ALOGPS
logP2.76ChemAxon
logS-2.1ALOGPS
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
Chemical FormulaC9H20O
IUPAC name2,6-dimethylheptan-4-ol
InChI IdentifierInChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3
InChI KeyHXQPUEQDBSPXTE-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(O)CC(C)C
Average Molecular Weight144.2545
Monoisotopic Molecular Weight144.151415262
Classification
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
Disposition

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 74.94%; H 13.97%; O 11.09%DFC
Melting PointNot Available
Boiling PointBp14 72°DFC
Experimental Water Solubility0.445 mg/mL at 25 oCSUZUKI,T (1991)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.81DFC
Refractive Indexn20D 1.4238DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDiisobutylcarbinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9100000000-0663b1b013a048751fa5Spectrum
Predicted GC-MSDiisobutylcarbinol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0kp3-9310000000-8235a9a31b61078dc472Spectrum
Predicted GC-MSDiisobutylcarbinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0900000000-4cbf08a374cfca80e0edSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056s-7900000000-c7ceca7c5d91a37d21adSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-a1a1b33697824978ce7cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-510b9498331b9dcaf966Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-4f89899ee977ade6ebc3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9200000000-fbbebe5b8bfff3aa0955Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-e529e08a9fa63a62cf27Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9600000000-76d2d6233e6cb2e8b5cbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-9000000000-3c083799231b17b7ed6bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-9200000000-79af3addbeca12102e73Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9000000000-ba3e4573e3233c44d4fdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-7df3e3566d4953af4625Spectrum
NMRNot Available
ChemSpider ID7669
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7957
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31153
CRC / DFC (Dictionary of Food Compounds) IDCRX26-F:CRX26-F
EAFUS ID989
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035301
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
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fermented
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
yeasty
  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