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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:32:36 UTC

Update Date

2023-02-21 17:25:48 UTC

HMDB ID

HMDB0037304

Secondary Accession Numbers

HMDB37304

Metabolite Identification

Common Name

(±)-2,6-Dimethyl-6-hepten-1-ol

Description

(±)-2,6-Dimethyl-6-hepten-1-ol 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, (±)-2,6-dimethyl-6-hepten-1-ol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (±)-2,6-Dimethyl-6-hepten-1-ol.

Structure

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

COMPND    HMDB0037304
HETATM    1  C1  UNL     1       2.293   0.396   1.212  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.063   0.229  -0.050  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.768   1.133  -1.045  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.149  -0.750  -0.636  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.243  -1.515   0.212  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.815  -0.909   1.022  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.898  -0.124   0.396  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.704  -0.872  -0.650  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.699   1.325   0.139  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.698   1.723  -0.677  1.00  0.00           O  
HETATM   11  H1  UNL     1       2.988   1.186   1.529  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.865  -0.203   1.994  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.101   1.911  -1.426  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.134   0.457  -1.851  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.636   1.597  -0.577  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.699  -0.300  -1.550  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.858  -1.551  -1.119  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.924  -2.109   0.930  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.157  -2.383  -0.419  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.305  -1.800   1.581  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.368  -0.368   1.914  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.723  -0.079   1.254  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.050  -1.814  -0.176  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.177  -1.005  -1.594  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.633  -0.263  -0.806  1.00  0.00           H  
HETATM   26  H16 UNL     1      -2.670   1.706  -0.317  1.00  0.00           H  
HETATM   27  H17 UNL     1      -1.601   1.846   1.135  1.00  0.00           H  
HETATM   28  H18 UNL     1      -0.220   2.532  -0.424  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3    4
CONECT    3   13   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT    9   10   26   27
CONECT   10   28
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₈O

Average Molecular Weight

142.2386

Monoisotopic Molecular Weight

142.135765198

IUPAC Name

2,6-dimethylhept-6-en-1-ol

Traditional Name

2,6-dimethylhept-6-en-1-ol

CAS Registry Number

36806-46-9

SMILES

CC(CO)CCCC(C)=C

InChI Identifier

InChI=1S/C9H18O/c1-8(2)5-4-6-9(3)7-10/h9-10H,1,4-7H2,2-3H3

InChI Key

GUIBQTSZYLPXBH-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
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Melon

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037304)
Membrane (HMDB: HMDB0037304)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	62.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	640.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.731 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.3 g/L	ALOGPS
logP	2.73	ALOGPS
logP	2.44	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	17.42	ChemAxon
pKa (Strongest Basic)	-1.7	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	5	ChemAxon
Refractivity	44.74 m³·mol⁻¹	ChemAxon
Polarizability	18.14 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]+	134.384	31661259
DarkChem	[M-H]-	128.908	31661259
DeepCCS	[M+H]+	138.87	30932474
DeepCCS	[M-H]-	136.057	30932474
DeepCCS	[M-2H]-	172.796	30932474
DeepCCS	[M+Na]+	147.893	30932474
AllCCS	[M+H]+	135.3	32859911
AllCCS	[M+H-H2O]+	131.3	32859911
AllCCS	[M+NH4]+	139.1	32859911
AllCCS	[M+Na]+	140.2	32859911
AllCCS	[M-H]-	137.4	32859911
AllCCS	[M+Na-2H]-	139.9	32859911
AllCCS	[M+HCOO]-	142.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-2,6-Dimethyl-6-hepten-1-ol	CC(CO)CCCC(C)=C	1584.0	Standard polar	33892256
(??)-2,6-Dimethyl-6-hepten-1-ol	CC(CO)CCCC(C)=C	1088.4	Standard non polar	33892256
(??)-2,6-Dimethyl-6-hepten-1-ol	CC(CO)CCCC(C)=C	1093.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-2,6-Dimethyl-6-hepten-1-ol,1TMS,isomer #1	C=C(C)CCCC(C)CO[Si](C)(C)C	1197.9	Semi standard non polar	33892256
(??)-2,6-Dimethyl-6-hepten-1-ol,1TBDMS,isomer #1	C=C(C)CCCC(C)CO[Si](C)(C)C(C)(C)C	1400.8	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 - (±)-2,6-Dimethyl-6-hepten-1-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-9200000000-0a051a22b00eb927ff44	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0kmv-9600000000-069782c531f39ea6f292	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 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 - (±)-2,6-Dimethyl-6-hepten-1-ol 10V, Positive-QTOF	splash10-004l-1900000000-c45d4e8eb0d8a05f53c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 20V, Positive-QTOF	splash10-004i-6900000000-4b7a0ec886788e9cc78f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 40V, Positive-QTOF	splash10-066u-9100000000-23f26b296134e5341750	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 10V, Negative-QTOF	splash10-0006-0900000000-2cc7ce6a1643163c0ae7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 20V, Negative-QTOF	splash10-0006-0900000000-9d92bc1a3ec8a0839ddc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 40V, Negative-QTOF	splash10-0bta-9400000000-4a2fe652074c672f2e3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 10V, Positive-QTOF	splash10-06di-9100000000-339d6955a5db1a1ccb3f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 20V, Positive-QTOF	splash10-05o0-9000000000-4e75d4611d064365e0bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 40V, Positive-QTOF	splash10-05mo-9000000000-b7a6f1e2f722339af70e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 10V, Negative-QTOF	splash10-006x-0900000000-08157f80482c51e71954	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 20V, Negative-QTOF	splash10-00di-0900000000-57b836fbd8c228df2a18	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-6-hepten-1-ol 40V, Negative-QTOF	splash10-05mn-9400000000-a9796542048ac68b958f	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB018110

KNApSAcK ID

Not Available

Chemspider ID

148508

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

169818

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1037321

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 (±)-2,6-Dimethyl-6-hepten-1-ol (HMDB0037304)

MOL for HMDB0037304 ((±)-2,6-Dimethyl-6-hepten-1-ol)

3D MOL for HMDB0037304 ((±)-2,6-Dimethyl-6-hepten-1-ol)

3D SDF for HMDB0037304 ((±)-2,6-Dimethyl-6-hepten-1-ol)

3D-SDF for HMDB0037304 ((±)-2,6-Dimethyl-6-hepten-1-ol)

PDB for HMDB0037304 ((±)-2,6-Dimethyl-6-hepten-1-ol)

3D PDB for HMDB0037304 ((±)-2,6-Dimethyl-6-hepten-1-ol)

SMILES for HMDB0037304 ((±)-2,6-Dimethyl-6-hepten-1-ol)

INCHI for HMDB0037304 ((±)-2,6-Dimethyl-6-hepten-1-ol)

Structure for HMDB0037304 ((±)-2,6-Dimethyl-6-hepten-1-ol)

3D Structure for HMDB0037304 ((±)-2,6-Dimethyl-6-hepten-1-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra