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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:13 UTC

Update Date

2022-03-07 02:53:02 UTC

HMDB ID

HMDB0031589

Secondary Accession Numbers

HMDB31589

Metabolite Identification

Common Name

4-Methyl-2-heptanol

Description

4-Methyl-2-heptanol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 4-methyl-2-heptanol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 4-Methyl-2-heptanol.

Structure

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

COMPND    HMDB0031589
HETATM    1  C1  UNL     1       3.500   0.939  -0.091  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.063   0.607  -0.437  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.587  -0.423   0.539  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.150  -0.838   0.291  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.009  -1.427  -1.092  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.807   0.302   0.514  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.207  -0.173   0.268  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.224   0.942   0.491  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.391  -0.640  -1.020  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.527   1.885   0.478  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.952   0.090   0.434  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.083   1.109  -1.022  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.026   0.302  -1.478  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.455   1.530  -0.335  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.669  -0.017   1.567  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.221  -1.331   0.490  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.106  -1.632   1.020  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.261  -0.703  -1.867  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.962  -1.955  -1.339  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.753  -2.247  -1.073  1.00  0.00           H  
HETATM   21  H12 UNL     1      -0.667   0.668   1.566  1.00  0.00           H  
HETATM   22  H13 UNL     1      -0.546   1.179  -0.150  1.00  0.00           H  
HETATM   23  H14 UNL     1      -2.452  -0.949   1.030  1.00  0.00           H  
HETATM   24  H15 UNL     1      -3.169   1.306   1.516  1.00  0.00           H  
HETATM   25  H16 UNL     1      -4.216   0.494   0.255  1.00  0.00           H  
HETATM   26  H17 UNL     1      -3.029   1.709  -0.268  1.00  0.00           H  
HETATM   27  H18 UNL     1      -3.359  -0.725  -1.202  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5    6   17
CONECT    5   18   19   20
CONECT    6    7   21   22
CONECT    7    8    9   23
CONECT    8   24   25   26
CONECT    9   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₈O

Average Molecular Weight

130.2279

Monoisotopic Molecular Weight

130.135765198

IUPAC Name

4-methylheptan-2-ol

Traditional Name

2-heptanol, 4-methyl-

CAS Registry Number

56298-90-9

SMILES

CCCC(C)CC(C)O

InChI Identifier

InChI=1S/C8H18O/c1-4-5-7(2)6-8(3)9/h7-9H,4-6H2,1-3H3

InChI Key

GUHWHNUGIGOSCN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031589)
Membrane (HMDB: HMDB0031589)

Biofluid or Excreta

Urine (HMDB: HMDB0031589)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031589)

Source

Endogenous

Endogenous (HMDB: HMDB0031589)

Animal

Animal (HMDB: HMDB0031589)

Exogenous

Food

Food (HMDB: HMDB0031589)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031589)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031589)

Cellular process

Cell signaling (HMDB: HMDB0031589)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031589)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031589)

Nutrient

Nutrient (HMDB: HMDB0031589)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031589)

Emulsifier (HMDB: HMDB0031589)

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	1.73 mg/mL at 25 °C	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.51 g/L	ALOGPS
logP	2.92	ALOGPS
logP	2.4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	17.93	ChemAxon
pKa (Strongest Basic)	-1.5	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	40.3 m³·mol⁻¹	ChemAxon
Polarizability	16.8 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]+	129.729	31661259
DarkChem	[M-H]-	125.912	31661259
DeepCCS	[M+H]+	139.054	30932474
DeepCCS	[M-H]-	136.269	30932474
DeepCCS	[M-2H]-	172.899	30932474
DeepCCS	[M+Na]+	148.04	30932474
AllCCS	[M+H]+	134.0	32859911
AllCCS	[M+H-H2O]+	129.9	32859911
AllCCS	[M+NH4]+	137.9	32859911
AllCCS	[M+Na]+	139.0	32859911
AllCCS	[M-H]-	136.7	32859911
AllCCS	[M+Na-2H]-	139.6	32859911
AllCCS	[M+HCOO]-	142.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methyl-2-heptanol	CCCC(C)CC(C)O	1346.6	Standard polar	33892256
4-Methyl-2-heptanol	CCCC(C)CC(C)O	932.0	Standard non polar	33892256
4-Methyl-2-heptanol	CCCC(C)CC(C)O	957.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Methyl-2-heptanol,1TMS,isomer #1	CCCC(C)CC(C)O[Si](C)(C)C	1053.4	Semi standard non polar	33892256
4-Methyl-2-heptanol,1TBDMS,isomer #1	CCCC(C)CC(C)O[Si](C)(C)C(C)(C)C	1264.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-2-heptanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xv-9100000000-84467b6d07b7fd69f440	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-2-heptanol GC-MS (1 TMS) - 70eV, Positive	splash10-00y3-9600000000-cd746af925f4b157ddb0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-2-heptanol 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 - 4-Methyl-2-heptanol 10V, Positive-QTOF	splash10-03di-1900000000-085e41964bbaec140327	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-heptanol 20V, Positive-QTOF	splash10-03di-4900000000-fd6e06f8809536c5e967	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-heptanol 40V, Positive-QTOF	splash10-01bc-9000000000-6e1fe8eab4015d07d829	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-heptanol 10V, Negative-QTOF	splash10-004i-1900000000-605223fe84de6e2835bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-heptanol 20V, Negative-QTOF	splash10-01t9-3900000000-fa065bd070746ef6bcc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-heptanol 40V, Negative-QTOF	splash10-03di-9300000000-3440f45e42adfd46f2be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-heptanol 10V, Negative-QTOF	splash10-004i-0900000000-aaa4ad827ef171a5b04a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-heptanol 20V, Negative-QTOF	splash10-004i-2900000000-5b45a50009699bba2672	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-heptanol 40V, Negative-QTOF	splash10-052f-9200000000-d5ca32ad32c7238ab9ae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-heptanol 10V, Positive-QTOF	splash10-00dl-9000000000-5b3a52fcc296bc6f0fd9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-heptanol 20V, Positive-QTOF	splash10-0006-9000000000-377f1c26e277f86e7b21	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-heptanol 40V, Positive-QTOF	splash10-0006-9000000000-0302af575e46f4ac3949	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB008217

KNApSAcK ID

Not Available

Chemspider ID

126460

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

143345

PDB ID

Not Available

ChEBI ID

Not Available

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 4-Methyl-2-heptanol (HMDB0031589)

MOL for HMDB0031589 (4-Methyl-2-heptanol)

3D MOL for HMDB0031589 (4-Methyl-2-heptanol)

3D SDF for HMDB0031589 (4-Methyl-2-heptanol)

3D-SDF for HMDB0031589 (4-Methyl-2-heptanol)

PDB for HMDB0031589 (4-Methyl-2-heptanol)

3D PDB for HMDB0031589 (4-Methyl-2-heptanol)

SMILES for HMDB0031589 (4-Methyl-2-heptanol)

INCHI for HMDB0031589 (4-Methyl-2-heptanol)

Structure for HMDB0031589 (4-Methyl-2-heptanol)

3D Structure for HMDB0031589 (4-Methyl-2-heptanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra