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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

2012-09-11 17:43:42 UTC

Update Date

2023-02-21 17:20:41 UTC

HMDB ID

HMDB0031502

Secondary Accession Numbers

HMDB31502

Metabolite Identification

Common Name

(E)-4-Hexen-1-ol

Description

(E)-4-Hexen-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, (e)-4-hexen-1-ol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (E)-4-Hexen-1-ol.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(e)-4-Hexenol	HMDB
trans-4-Hexenol	HMDB
(Z)-Hex-3-en-1-ol	MeSH
(Z)-Hex-4-en-1-ol	MeSH
Hex-4-en-1-ol	MeSH
(Z)-Hex-2-en-1-ol	MeSH

Chemical Formula

C₆H₁₂O

Average Molecular Weight

100.1589

Monoisotopic Molecular Weight

100.088815006

IUPAC Name

(4Z)-hex-4-en-1-ol

Traditional Name

(4Z)-hex-4-en-1-ol

CAS Registry Number

928-92-7

SMILES

C\C=C/CCCO

InChI Identifier

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2-3,7H,4-6H2,1H3/b3-2-

InChI Key

VTIODUHBZHNXFP-IHWYPQMZSA-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

Taste

Pungent

Exogenous (HMDB: HMDB0031502)

Food

Fruit

Berry

Black elderberry (FooDB: FOOD00166)

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	159.00 to 160.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	16000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.285 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	15.9 g/L	ALOGPS
logP	1.74	ALOGPS
logP	1.33	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Acidic)	16.96	ChemAxon
pKa (Strongest Basic)	-1.9	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	3	ChemAxon
Refractivity	32.45 m³·mol⁻¹	ChemAxon
Polarizability	12.44 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]+	123.04	31661259
DarkChem	[M-H]-	118.546	31661259
DeepCCS	[M+H]+	125.753	30932474
DeepCCS	[M-H]-	123.369	30932474
DeepCCS	[M-2H]-	159.301	30932474
DeepCCS	[M+Na]+	134.27	30932474
AllCCS	[M+H]+	125.1	32859911
AllCCS	[M+H-H2O]+	120.7	32859911
AllCCS	[M+NH4]+	129.2	32859911
AllCCS	[M+Na]+	130.4	32859911
AllCCS	[M-H]-	130.4	32859911
AllCCS	[M+Na-2H]-	134.3	32859911
AllCCS	[M+HCOO]-	138.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-4-Hexen-1-ol	C\C=C/CCCO	1339.0	Standard polar	33892256
(E)-4-Hexen-1-ol	C\C=C/CCCO	828.3	Standard non polar	33892256
(E)-4-Hexen-1-ol	C\C=C/CCCO	861.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-4-Hexen-1-ol,1TMS,isomer #1	C/C=C\CCCO[Si](C)(C)C	999.4	Semi standard non polar	33892256
(E)-4-Hexen-1-ol,1TBDMS,isomer #1	C/C=C\CCCO[Si](C)(C)C(C)(C)C	1208.6	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 - (E)-4-Hexen-1-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9000000000-028a8b3df4d4f239877f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4-Hexen-1-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9200000000-e53b385c79c9575f78e6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-4-Hexen-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 - (E)-4-Hexen-1-ol 10V, Positive-QTOF	splash10-0f89-9600000000-a087b7d2729a1b64b371	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4-Hexen-1-ol 20V, Positive-QTOF	splash10-001i-9200000000-ae453da156ca6e02cd43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4-Hexen-1-ol 40V, Positive-QTOF	splash10-0006-9000000000-260d12673632f88849b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4-Hexen-1-ol 10V, Negative-QTOF	splash10-0002-9000000000-04ee26e1d76a08ecd25b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4-Hexen-1-ol 20V, Negative-QTOF	splash10-0002-9000000000-f23cfb6a1c515c38983d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4-Hexen-1-ol 40V, Negative-QTOF	splash10-00l7-9000000000-2f32e5018a5a0ae6c3b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4-Hexen-1-ol 10V, Positive-QTOF	splash10-014l-9000000000-e0b8b7abee28acec2f3f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4-Hexen-1-ol 20V, Positive-QTOF	splash10-052f-9000000000-4d8509dcdd5c8286d795	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4-Hexen-1-ol 40V, Positive-QTOF	splash10-0a4u-9000000000-3ac7fd8a059613793260	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4-Hexen-1-ol 10V, Negative-QTOF	splash10-0002-9000000000-658fe53778817eb82301	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4-Hexen-1-ol 20V, Negative-QTOF	splash10-001j-9000000000-8876baa48206a003e28c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-4-Hexen-1-ol 40V, Negative-QTOF	splash10-0aor-9000000000-69d4385fb1a0066b87d1	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)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

Cytoplasm
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

FDB011532

KNApSAcK ID

Not Available

Chemspider ID

4517556

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5365589

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1451381

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 (E)-4-Hexen-1-ol (HMDB0031502)

MOL for HMDB0031502 ((E)-4-Hexen-1-ol)

3D MOL for HMDB0031502 ((E)-4-Hexen-1-ol)

3D SDF for HMDB0031502 ((E)-4-Hexen-1-ol)

3D-SDF for HMDB0031502 ((E)-4-Hexen-1-ol)

PDB for HMDB0031502 ((E)-4-Hexen-1-ol)

3D PDB for HMDB0031502 ((E)-4-Hexen-1-ol)

SMILES for HMDB0031502 ((E)-4-Hexen-1-ol)

INCHI for HMDB0031502 ((E)-4-Hexen-1-ol)

Structure for HMDB0031502 ((E)-4-Hexen-1-ol)

3D Structure for HMDB0031502 ((E)-4-Hexen-1-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra