Showing Compound Diisobutylcarbinol (FDB003167)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:41 UTC

Update date

2025-11-18 22:48:10 UTC

Primary ID

FDB003167

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Diisobutylcarbinol

Description

Diisobutylcarbinol 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 Number

108-82-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2, 6-Dimethyl-4-heptanol	HMDB
2,6-Dimethyl heptanol-4	HMDB
2,6-Dimethyl-4-heptanol	HMDB, MeSH
2,6-Dimethylheptanol-4	HMDB
4-Hydroxy-2,6-dimethyl heptane	HMDB
FEMA 3140	HMDB
Diisobutyl carbinol	MeSH
2,6-Dimethylheptan-4-ol	biospider
4-Heptanol, 2, 6-dimethyl-	biospider
4-Heptanol, 2,6-dimethyl-	biospider
Diisobutylcarbinol	db_source

Predicted Properties

Property	Value	Source
Water Solubility	1.03 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.76	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	19.13	ChemAxon
pKa (Strongest Basic)	-0.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	44.78 m³·mol⁻¹	ChemAxon
Polarizability	18.57 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H20O

IUPAC name

2,6-dimethylheptan-4-ol

InChI Identifier

InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3

InChI Key

HXQPUEQDBSPXTE-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CC(O)CC(C)C

Average Molecular Weight

144.2545

Monoisotopic Molecular Weight

144.151415262

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).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Secondary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 74.94%; H 13.97%; O 11.09%	DFC
Melting Point	Not Available
Boiling Point	Bp14 72°	DFC
Experimental Water Solubility	0.445 mg/mL at 25 oC	SUZUKI,T (1991)
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d20 0.81	DFC
Refractive Index	n20D 1.4238	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Diisobutylcarbinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-0663b1b013a048751fa5	Spectrum
Predicted GC-MS	Diisobutylcarbinol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0kp3-9310000000-8235a9a31b61078dc472	Spectrum
Predicted GC-MS	Diisobutylcarbinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-0900000000-4cbf08a374cfca80e0ed	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056s-7900000000-c7ceca7c5d91a37d21ad	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-a1a1b33697824978ce7c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-510b9498331b9dcaf966	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2900000000-4f89899ee977ade6ebc3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200000000-fbbebe5b8bfff3aa0955	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-e529e08a9fa63a62cf27	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-9600000000-76d2d6233e6cb2e8b5cb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-9000000000-3c083799231b17b7ed6b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-9200000000-79af3addbeca12102e73	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9000000000-ba3e4573e3233c44d4fd	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-7df3e3566d4953af4625	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7669

ChEMBL ID

CHEMBL3187831

KEGG Compound ID

Not Available

Pubchem Compound ID

7957

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31153

CRC / DFC (Dictionary of Food Compounds) ID

CRX26-F:CRX26-F

EAFUS ID

989

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1035301

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
mild	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ethereal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fermented	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
yeasty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.