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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 17:42:19 UTC

Update Date

2023-02-21 17:20:23 UTC

HMDB ID

HMDB0031324

Secondary Accession Numbers

HMDB31324

Metabolite Identification

Common Name

3-Buten-1-ol

Description

3-Buten-1-ol belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). 3-Buten-1-ol has been detected, but not quantified in, a few different foods, such as fats and oils, mung beans (Vigna radiata), and soy beans (Glycine max). This could make 3-buten-1-ol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Buten-1-ol.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Buten-4-ol	HMDB
3-Buten-1-O1	HMDB
3-Butenyl alcohol	HMDB
Allylcarbinol	HMDB
But-3-en-1-ol	HMDB
BUTEN-(3)-O1-(L)	HMDB
CH2=chch2ch2oh	HMDB
Vinylethyl alcohol	HMDB

Chemical Formula

C₄H₈O

Average Molecular Weight

72.1057

Monoisotopic Molecular Weight

72.057514878

IUPAC Name

but-3-en-1-ol

Traditional Name

3-buten-1-ol

CAS Registry Number

627-27-0

SMILES

OCCC=C

InChI Identifier

InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2

InChI Key

ZSPTYLOMNJNZNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Primary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary 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: HMDB0031324)
Cytoplasm (HMDB: HMDB0031324)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031324)

Source

Endogenous

Endogenous (HMDB: HMDB0031324)

Exogenous

Food

Food (HMDB: HMDB0031324)

Pulse

Bean

Mung bean (FooDB: FOOD00200)

Soy

Soy bean (FooDB: FOOD00085)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0031324)

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	113.50 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	109000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.679 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	94.8 g/L	ALOGPS
logP	0.61	ALOGPS
logP	0.5	ChemAxon
logS	0.12	ALOGPS
pKa (Strongest Acidic)	16.93	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	2	ChemAxon
Refractivity	22.18 m³·mol⁻¹	ChemAxon
Polarizability	8.34 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]+	112.96	31661259
DarkChem	[M-H]-	105.531	31661259
DeepCCS	[M+H]+	121.476	30932474
DeepCCS	[M-H]-	119.601	30932474
DeepCCS	[M-2H]-	155.0	30932474
DeepCCS	[M+Na]+	128.917	30932474
AllCCS	[M+H]+	120.8	32859911
AllCCS	[M+H-H2O]+	116.2	32859911
AllCCS	[M+NH4]+	125.1	32859911
AllCCS	[M+Na]+	126.3	32859911
AllCCS	[M-H]-	133.2	32859911
AllCCS	[M+Na-2H]-	138.7	32859911
AllCCS	[M+HCOO]-	144.8	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.	1.81 minutes	32390414
Predicted by Siyang on May 30, 2022	9.0532 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.69 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	106.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1094.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	346.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	108.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	243.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	273.4 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	363.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	127.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	682.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	187.6 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	863.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	266.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	519.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	286.3 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	111.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Buten-1-ol	OCCC=C	1165.3	Standard polar	33892256
3-Buten-1-ol	OCCC=C	623.3	Standard non polar	33892256
3-Buten-1-ol	OCCC=C	626.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Buten-1-ol,1TMS,isomer #1	C=CCCO[Si](C)(C)C	788.7	Semi standard non polar	33892256
3-Buten-1-ol,1TBDMS,isomer #1	C=CCCO[Si](C)(C)C(C)(C)C	1006.8	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-Buten-1-ol EI-B (Non-derivatized)	splash10-0006-9000000000-b4f2297de4a5af519e4a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Buten-1-ol EI-B (Non-derivatized)	splash10-0006-9000000000-b4f2297de4a5af519e4a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Buten-1-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-af581a21f52d95ee2207	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Buten-1-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00fr-9200000000-780a479233c8ed79b7b0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Buten-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 - 3-Buten-1-ol 10V, Positive-QTOF	splash10-0ab9-9000000000-6918c3c95b056a2c4778	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-1-ol 20V, Positive-QTOF	splash10-0a4i-9000000000-7602eb68988eb1811b66	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-1-ol 40V, Positive-QTOF	splash10-0a4i-9000000000-f2c4ea103aa2e22a984e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-1-ol 10V, Negative-QTOF	splash10-00di-9000000000-c4e00fd62b402a82e363	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-1-ol 20V, Negative-QTOF	splash10-00di-9000000000-3845995863a730b670a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-1-ol 40V, Negative-QTOF	splash10-0udl-9000000000-f6b4685ee8d3112d49bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-1-ol 10V, Negative-QTOF	splash10-00di-9000000000-77e5dcf17bd83eca2c67	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-1-ol 20V, Negative-QTOF	splash10-0uk9-9000000000-e30e1f3dc168fac07541	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-1-ol 40V, Negative-QTOF	splash10-0udi-9000000000-07e5e222b96dec64a971	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-1-ol 10V, Positive-QTOF	splash10-0a4i-9000000000-1611e9785427f59703f0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-1-ol 20V, Positive-QTOF	splash10-0a4i-9000000000-b231fc33fc443bd57ce2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Buten-1-ol 40V, Positive-QTOF	splash10-052r-9000000000-cf645c4030e4ec0310ee	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]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB003385

KNApSAcK ID

C00031469

Chemspider ID

62597

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69389

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1188221

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-Buten-1-ol (HMDB0031324)

MOL for HMDB0031324 (3-Buten-1-ol)

3D MOL for HMDB0031324 (3-Buten-1-ol)

3D SDF for HMDB0031324 (3-Buten-1-ol)

3D-SDF for HMDB0031324 (3-Buten-1-ol)

PDB for HMDB0031324 (3-Buten-1-ol)

3D PDB for HMDB0031324 (3-Buten-1-ol)

SMILES for HMDB0031324 (3-Buten-1-ol)

INCHI for HMDB0031324 (3-Buten-1-ol)

Structure for HMDB0031324 (3-Buten-1-ol)

3D Structure for HMDB0031324 (3-Buten-1-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra