Showing Compound 3-Methyl-2-butanol (FDB011931)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:54 UTC

Update date

2019-11-26 03:05:46 UTC

Primary ID

FDB011931

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methyl-2-butanol

Description

3-Methyl-2-butanol, also known as (CH3)2chch(OH)CH3 or 1,2-dimethylpropanol, 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). 3-Methyl-2-butanol is a fruity tasting compound. 3-Methyl-2-butanol is found, on average, in the highest concentration within beer. 3-Methyl-2-butanol has also been detected, but not quantified in, several different foods, such as alcoholic beverages, citrus, fruits, and pomes. This could make 3-methyl-2-butanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methyl-2-butanol.

CAS Number

598-75-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(+)-3-Methyl-2-butanol	HMDB
(+/-)-3-methyl-2-butanol	ChEBI
(CH3)2chch(OH)CH3	ChEBI
(CH3)2CHCH(OH)CH3	biospider
(S)-(+)-3-Methyl-2-butanol	HMDB
1,2-Dimethyl-1-propanol	ChEBI
1,2-Dimethylpropanol	ChEBI
2-Butanol, 3-methyl-	biospider
2-Butanol, 3-methyl-, (S)-	biospider
2-Methyl-3-butanol	ChEBI

Showing 1 to 10 of 22 entries

Predicted Properties

Property	Value	Source
Water Solubility	69.2 g/L	ALOGPS
logP	0.89	ALOGPS
logP	1.14	ChemAxon
logS	-0.11	ALOGPS
pKa (Strongest Acidic)	18.18	ChemAxon
pKa (Strongest Basic)	-1.4	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	1	ChemAxon
Refractivity	26.42 m³·mol⁻¹	ChemAxon
Polarizability	10.9 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

C5H12O

IUPAC name

3-methylbutan-2-ol

InChI Identifier

InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3

InChI Key

MXLMTQWGSQIYOW-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C(C)O

Average Molecular Weight

88.1482

Monoisotopic Molecular Weight

88.088815006

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

secondary alcohol (CHEBI:77517 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Biofluid and excreta:

Feces

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Boiling Pt : 112 oC
Charge	Not Available
Density	Not Available
Experimental logP	1.28	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	56 mg/mL at 25 oC	BARTON,AFM (1984)
Isoelectric point	Not Available
Mass Composition	C 68.13%; H 13.72%; O 18.15%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Methyl-2-butanol, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-44d9d7a94ff7c2651021	Spectrum
GC-MS	3-Methyl-2-butanol, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-44d9d7a94ff7c2651021	Spectrum
Predicted GC-MS	3-Methyl-2-butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0007-9000000000-78770a4dfd4ab1616562	Spectrum
Predicted GC-MS	3-Methyl-2-butanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01b9-9600000000-1d779ee9179b0fcf504a	Spectrum
Predicted GC-MS	3-Methyl-2-butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Methyl-2-butanol, 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	splash10-00dr-9000000000-4ffd63b0ce27b825e1a4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-9000000000-786b15ebd2470655b181	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fu-9000000000-3bafa42c637f0dc58765	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-84df5a19c5fe06f51111	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-2d4f8096c4f2056b5942	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-9000000000-095d06adb31802845012	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-dd8f1f11d4928285c04e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-d19500853c2051ed857e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-974b32fa427a46bc6ce0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-d08e71ee8dc88f8b3c63	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-9000000000-25c97e1634d54d006168	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-ccb8f3acdd5694f9b66e	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

11239

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

11732

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33777

CRC / DFC (Dictionary of Food Compounds) ID

HBW44-Z:HBW44-Z

EAFUS ID

2268

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

rw1037501

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

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 3-Methyl-2-butanol (FDB011931)

Structure for FDB011931 (3-Methyl-2-butanol)