MiMeDB: Showing metabocard for 3-Methyl-2-butanol (MMDBc0033395)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:46:47 UTC

Update Date

2024-04-30 20:07:43 UTC

Metabolite ID

MMDBc0033395

Metabolite Identification

Common 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 (IUPAC name, commonly called sec-isoamyl alcohol) is an organic chemical compound. 3-Methyl-2-butanol is a fruity tasting compound. 3-methyl-2-butanol has been detected, but not quantified, in several different foods, such as alcoholic beverages, citrus, fruits, and pomes.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

Synonyms

Value	Source
(+/-)-3-methyl-2-butanol	ChEBI
(CH3)2chch(OH)CH3	ChEBI
1,2-Dimethyl-1-propanol	ChEBI
1,2-Dimethylpropanol	ChEBI
2-Methyl-3-butanol	ChEBI
DL-3-Methyl-2-butanol	ChEBI
Isopropylmethylcarbinol	ChEBI
Methylisopropylcarbinol	ChEBI
Sec-isoamyl alcohol	ChEBI
(+)-3-Methyl-2-butanol	HMDB
(S)-(+)-3-Methyl-2-butanol	HMDB
3-Methyl butan-2-ol	HMDB
3-Methyl-(S)-2-butanol	HMDB
3-Methyl-butan-2-ol	HMDB
3-Methylbutan-2-ol	HMDB
FEMA 3703	HMDB
Isopropyl methyl carbinol	HMDB

Molecular Formula

C₅H₁₂O

Average Mass

88.1482

Monoisotopic Mass

88.088815006

IUPAC Name

3-methylbutan-2-ol

Traditional Name

3-methyl-2-butanol

CAS Registry Number

598-75-4

SMILES

CC(C)C(C)O

InChI Identifier

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

InChI Key

MXLMTQWGSQIYOW-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).

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 )

Functional Ontology

Not Available

Physical Properties

State

Solid

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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-44d9d7a94ff7c2651021	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-44d9d7a94ff7c2651021	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9000000000-78770a4dfd4ab1616562	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-9600000000-1d779ee9179b0fcf504a	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-9000000000-4ffd63b0ce27b825e1a4	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-9000000000-786b15ebd2470655b181	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fu-9000000000-3bafa42c637f0dc58765	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-84df5a19c5fe06f51111	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-2d4f8096c4f2056b5942	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-9000000000-095d06adb31802845012	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-dd8f1f11d4928285c04e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-d19500853c2051ed857e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-974b32fa427a46bc6ce0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-d08e71ee8dc88f8b3c63	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-9000000000-25c97e1634d54d006168	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-ccb8f3acdd5694f9b66e	2021-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Food			FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified						Children (1-13 years old)	Both	Normal	HMDB	24130822

External Links

HMDB ID

HMDB0033777

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011931

KNApSAcK ID

Not Available

Chemspider ID

11239

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3-Methyl-2-butanol

METLIN ID

Not Available

PubChem Compound

11732

PDB ID

Not Available

ChEBI ID

77517

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Castrillo JI, Zeef LA, Hoyle DC, Zhang N, Hayes A, Gardner DC, Cornell MJ, Petty J, Hakes L, Wardleworth L, Rash B, Brown M, Dunn WB, Broadhurst D, O'Donoghue K, Hester SS, Dunkley TP, Hart SR, Swainston N, Li P, Gaskell SJ, Paton NW, Lilley KS, Kell DB, Oliver SG: Growth control of the eukaryote cell: a systems biology study in yeast. J Biol. 2007;6(2):4. doi: 10.1186/jbiol54. [PubMed:17439666 ]
Tsakiris A, Koutinas AA, Psarianos C, Kourkoutas Y, Bekatorou A: A new process for wine production by penetration of yeast in uncrushed frozen grapes. Appl Biochem Biotechnol. 2010 Oct;162(4):1109-21. doi: 10.1007/s12010-009-8881-8. Epub 2010 Feb 12. [PubMed:20151225 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for 3-Methyl-2-butanol (MMDBc0033395)

MOL for #<Metabolite:0x00007fd12e448ac0>

3D MOL for #<Metabolite:0x00007fd12e448ac0>

3D SDF for #<Metabolite:0x00007fd12e448ac0>

3D-SDF for #<Metabolite:0x00007fd12e448ac0>

PDB for #<Metabolite:0x00007fd12e448ac0>

3D PDB for #<Metabolite:0x00007fd12e448ac0>

SMILES for #<Metabolite:0x00007fd12e448ac0>

INCHI for #<Metabolite:0x00007fd12e448ac0>

Structure for #<Metabolite:0x00007fd12e448ac0>

3D Structure for #<Metabolite:0x00007fd12e448ac0>