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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 20:47:21 UTC

Update Date

2023-02-21 17:24:54 UTC

HMDB ID

HMDB0035768

Secondary Accession Numbers

HMDB35768

Metabolite Identification

Common Name

(E)-3-Octen-1-ol

Description

(E)-3-Octen-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)-3-octen-1-ol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (E)-3-Octen-1-ol.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3E)-3-Octen-1-ol	HMDB
(e)-Oct-3-en-1-ol	HMDB
trans-3-Octen-1-ol	HMDB

Chemical Formula

C₈H₁₆O

Average Molecular Weight

128.212

Monoisotopic Molecular Weight

128.120115134

IUPAC Name

(3E)-oct-3-en-1-ol

Traditional Name

(3E)-oct-3-en-1-ol

CAS Registry Number

20125-85-3

SMILES

CCCC\C=C\CCO

InChI Identifier

InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5+

InChI Key

YDXQPTHHAPCTPP-AATRIKPKSA-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

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035768)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035768)

Source

Endogenous

Endogenous (HMDB: HMDB0035768)

Plant

Plant (HMDB: HMDB0035768)

Animal

Animal (HMDB: HMDB0035768)

Exogenous

Food

Food (HMDB: HMDB0035768)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035768)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035768)

Lipid metabolism pathway (HMDB: HMDB0035768)

Cellular process

Cell signaling (HMDB: HMDB0035768)

Biochemical process

Lipid transport (HMDB: HMDB0035768)

Role

Biological role

Energy source (HMDB: HMDB0035768)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035768)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	188.00 to 189.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1855 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.716 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.19 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.22	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	16.79	ChemAxon
pKa (Strongest Basic)	-2	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	41.66 m³·mol⁻¹	ChemAxon
Polarizability	16.6 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]+	131.742	31661259
DarkChem	[M-H]-	128.156	31661259
DeepCCS	[M+H]+	130.995	30932474
DeepCCS	[M-H]-	128.213	30932474
DeepCCS	[M-2H]-	164.77	30932474
DeepCCS	[M+Na]+	139.657	30932474
AllCCS	[M+H]+	131.9	32859911
AllCCS	[M+H-H2O]+	127.7	32859911
AllCCS	[M+NH4]+	135.9	32859911
AllCCS	[M+Na]+	137.0	32859911
AllCCS	[M-H]-	136.1	32859911
AllCCS	[M+Na-2H]-	138.8	32859911
AllCCS	[M+HCOO]-	141.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.93 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7936 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.27 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1852.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	366.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	143.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	246.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	286.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	535.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	456.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	104.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1143.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	388.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1194.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	382.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	343.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	409.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	365.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-3-Octen-1-ol	CCCC\C=C\CCO	1534.9	Standard polar	33892256
(E)-3-Octen-1-ol	CCCC\C=C\CCO	1038.5	Standard non polar	33892256
(E)-3-Octen-1-ol	CCCC\C=C\CCO	1058.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-3-Octen-1-ol,1TMS,isomer #1	CCCC/C=C/CCO[Si](C)(C)C	1180.9	Semi standard non polar	33892256
(E)-3-Octen-1-ol,1TBDMS,isomer #1	CCCC/C=C/CCO[Si](C)(C)C(C)(C)C	1391.2	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 - (E)-3-Octen-1-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9000000000-897048130baffdf5225b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-3-Octen-1-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9200000000-06fe140cf87713d7be12	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-3-Octen-1-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0aou-9000000000-73658b870202e33971a5	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Octen-1-ol 10V, Positive-QTOF	splash10-03fr-1900000000-ebbf331dd680a3541975	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Octen-1-ol 20V, Positive-QTOF	splash10-03di-6900000000-c2321d0dbfd81ec689fe	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Octen-1-ol 40V, Positive-QTOF	splash10-052f-9000000000-72d90327c3a562505ebf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Octen-1-ol 10V, Negative-QTOF	splash10-004i-2900000000-1d90820d5b615d5d0207	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Octen-1-ol 20V, Negative-QTOF	splash10-004i-5900000000-bfb27c525ed6bd0da520	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Octen-1-ol 40V, Negative-QTOF	splash10-052g-9100000000-7e96b895c7ee0374514c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Octen-1-ol 10V, Negative-QTOF	splash10-004i-0900000000-e8448bc978ba2df6edde	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Octen-1-ol 20V, Negative-QTOF	splash10-004i-2900000000-3ca75df72039c6fab1f5	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Octen-1-ol 40V, Negative-QTOF	splash10-0gb9-9000000000-6e1db98105f66f1a9ae1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Octen-1-ol 10V, Positive-QTOF	splash10-0a4i-9000000000-c9b859e1892f08ab69a8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Octen-1-ol 20V, Positive-QTOF	splash10-0a4l-9000000000-f3d180747b2d71ecfdb0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-3-Octen-1-ol 40V, Positive-QTOF	splash10-0a4l-9000000000-abd7a05fbd3bbef0008b	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

FDB014508

KNApSAcK ID

Not Available

Chemspider ID

4516627

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5364475

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1452081

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)-3-Octen-1-ol (HMDB0035768)

MOL for HMDB0035768 ((E)-3-Octen-1-ol)

3D MOL for HMDB0035768 ((E)-3-Octen-1-ol)

3D SDF for HMDB0035768 ((E)-3-Octen-1-ol)

3D-SDF for HMDB0035768 ((E)-3-Octen-1-ol)

PDB for HMDB0035768 ((E)-3-Octen-1-ol)

3D PDB for HMDB0035768 ((E)-3-Octen-1-ol)

SMILES for HMDB0035768 ((E)-3-Octen-1-ol)

INCHI for HMDB0035768 ((E)-3-Octen-1-ol)

Structure for HMDB0035768 ((E)-3-Octen-1-ol)

3D Structure for HMDB0035768 ((E)-3-Octen-1-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra