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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:54:09 UTC

Update Date

2022-03-07 03:17:58 UTC

HMDB ID

HMDB0062726

Secondary Accession Numbers

HMDB62726

Metabolite Identification

Common Name

3-methyl-2-pentanol

Description

3-methyl-2-pentanol 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-pentanol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3-methyl-2-pentanol has been detected, but not quantified in, tea. This could make 3-methyl-2-pentanol a potential biomarker for the consumption of these foods. A secondary alcohol that is 3-methylpentane substituted at position 2 by a hydroxy group.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-3-methylpentane	ChEBI
3-Methyl-4-pentanol	ChEBI

Chemical Formula

C₆H₁₄O

Average Molecular Weight

102.1748

Monoisotopic Molecular Weight

102.10446507

IUPAC Name

3-methylpentan-2-ol

Traditional Name

3-methyl-2-pentanol

CAS Registry Number

565-60-6

SMILES

CCC(C)C(C)O

InChI Identifier

InChI=1S/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3

InChI Key

ZXNBBWHRUSXUFZ-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:77520 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062726)

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	17.4 g/l	ALOGPS
LogP	1.63	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.63	ALOGPS
logP	1.59	ChemAxon
logS	-0.77	ALOGPS
pKa (Strongest Acidic)	18.35	ChemAxon
pKa (Strongest Basic)	-1.3	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	2	ChemAxon
Refractivity	31.03 m³·mol⁻¹	ChemAxon
Polarizability	12.78 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	121.928	31661259
DarkChem	[M-H]-	116.816	31661259
DeepCCS	[M+H]+	128.372	30932474
DeepCCS	[M-H]-	126.298	30932474
DeepCCS	[M-2H]-	162.203	30932474
DeepCCS	[M+Na]+	136.823	30932474
AllCCS	[M+H]+	127.0	32859911
AllCCS	[M+H-H2O]+	122.7	32859911
AllCCS	[M+NH4]+	131.0	32859911
AllCCS	[M+Na]+	132.2	32859911
AllCCS	[M-H]-	130.7	32859911
AllCCS	[M+Na-2H]-	134.7	32859911
AllCCS	[M+HCOO]-	139.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-methyl-2-pentanol	CCC(C)C(C)O	1221.0	Standard polar	33892256
3-methyl-2-pentanol	CCC(C)C(C)O	754.7	Standard non polar	33892256
3-methyl-2-pentanol	CCC(C)C(C)O	786.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-methyl-2-pentanol,1TMS,isomer #1	CCC(C)C(C)O[Si](C)(C)C	898.3	Semi standard non polar	33892256
3-methyl-2-pentanol,1TBDMS,isomer #1	CCC(C)C(C)O[Si](C)(C)C(C)(C)C	1112.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3-methyl-2-pentanol EI-B (Non-derivatized)	splash10-0002-9000000000-f79ea59118f8004e0c91	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-methyl-2-pentanol EI-B (Non-derivatized)	splash10-0002-9000000000-a0bd2864076bd1b44d90	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-methyl-2-pentanol EI-B (Non-derivatized)	splash10-0002-9000000000-f79ea59118f8004e0c91	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-methyl-2-pentanol EI-B (Non-derivatized)	splash10-0002-9000000000-a0bd2864076bd1b44d90	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-methyl-2-pentanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6s-9000000000-f130b8cb78d66f321dcf	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-methyl-2-pentanol GC-MS (1 TMS) - 70eV, Positive	splash10-06fr-9600000000-79c5fe348db586b1e09c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-methyl-2-pentanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-methyl-2-pentanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-methyl-2-pentanol 10V, Positive-QTOF	splash10-0f79-9600000000-f26c654433d535d29482	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-methyl-2-pentanol 20V, Positive-QTOF	splash10-0f79-9300000000-e63fb4592391eaded52a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-methyl-2-pentanol 40V, Positive-QTOF	splash10-0ap0-9000000000-b526ed46f81984fb40b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-methyl-2-pentanol 10V, Negative-QTOF	splash10-0udi-2900000000-334ab4e0f957e0ba0355	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-methyl-2-pentanol 20V, Negative-QTOF	splash10-0udi-6900000000-28b0ba3f2112429f5f9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-methyl-2-pentanol 40V, Negative-QTOF	splash10-0a4i-9000000000-36766da198234b69e215	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-methyl-2-pentanol 10V, Negative-QTOF	splash10-0udi-0900000000-3ab02485eaffb4e83bff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-methyl-2-pentanol 20V, Negative-QTOF	splash10-0udi-4900000000-7fb462fe43374ace92a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-methyl-2-pentanol 40V, Negative-QTOF	splash10-0006-9000000000-d2634e184b757d02f61f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-methyl-2-pentanol 10V, Positive-QTOF	splash10-052r-9000000000-f2a092742258b325cd8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-methyl-2-pentanol 20V, Positive-QTOF	splash10-0a4i-9000000000-553a7b7954c988509c5e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-methyl-2-pentanol 40V, Positive-QTOF	splash10-0a4l-9000000000-f597f1c7d51ce89b50af	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004415

KNApSAcK ID

Not Available

Chemspider ID

10787

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3-Methyl-2-pentanol

METLIN ID

Not Available

PubChem Compound

11261

PDB ID

Not Available

ChEBI ID

77520

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3-methyl-2-pentanol (HMDB0062726)

MOL for HMDB0062726 (3-methyl-2-pentanol)

3D MOL for HMDB0062726 (3-methyl-2-pentanol)

3D SDF for HMDB0062726 (3-methyl-2-pentanol)

3D-SDF for HMDB0062726 (3-methyl-2-pentanol)

PDB for HMDB0062726 (3-methyl-2-pentanol)

3D PDB for HMDB0062726 (3-methyl-2-pentanol)

SMILES for HMDB0062726 (3-methyl-2-pentanol)

INCHI for HMDB0062726 (3-methyl-2-pentanol)

Structure for HMDB0062726 (3-methyl-2-pentanol)

3D Structure for HMDB0062726 (3-methyl-2-pentanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra