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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:59:11 UTC

Update Date

2023-02-21 17:26:01 UTC

HMDB ID

HMDB0037729

Secondary Accession Numbers

HMDB37729

Metabolite Identification

Common Name

2-Furanylmethyl butanoate

Description

2-Furanylmethyl butanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Furanylmethyl butanoate.

Structure

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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.196   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.530   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.636   2.149   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.863   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.605   3.294   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.866   0.816   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.864   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.198   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.197   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.197   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      15.359   1.136   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.531   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    5    6                                                       
CONECT    4    2    9                                                       
CONECT    5    3    8                                                       
CONECT    6    3   11                                                       
CONECT    7    8   12                                                       
CONECT    8    5    7   11                                                  
CONECT    9    4   10   12                                                  
CONECT   10    9                                                            
CONECT   11    6    8                                                       
CONECT   12    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Furanylmethyl butanoic acid	Generator
2-Furfuryl butyrate	HMDB
2-Furfuryl N-butyrate	HMDB
2-Furylmethyl butanoate	HMDB
2-Furylmethyl butyrate	HMDB
Butanoic acid, 2-furanylmethyl ester	HMDB
Butyric acid, furfuryl ester	HMDB
Furfuryl butanoate	HMDB
Furfuryl butyrate	HMDB
Furfuryl N-butyrate	HMDB

Chemical Formula

C₉H₁₂O₃

Average Molecular Weight

168.1898

Monoisotopic Molecular Weight

168.07864425

IUPAC Name

furan-2-ylmethyl butanoate

Traditional Name

furan-2-ylmethyl butanoate

CAS Registry Number

623-21-2

SMILES

CCCC(=O)OCC1=CC=CO1

InChI Identifier

InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3

InChI Key

IXISGRHWGVGCAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Heteroaromatic compound
Furan
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037729)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037729)

Source

Endogenous

Endogenous (HMDB: HMDB0037729)

Animal

Animal (HMDB: HMDB0037729)

Exogenous

Food

Food (HMDB: HMDB0037729)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037729)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037729)

Lipid metabolism pathway (HMDB: HMDB0037729)

Biochemical process

Lipid transport (HMDB: HMDB0037729)

Role

Biological role

Energy source (HMDB: HMDB0037729)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037729)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037729)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	129.00 to 130.00 °C. @ 52.00 mm Hg	The Good Scents Company Information System
Water Solubility	524.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.121 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.99 g/L	ALOGPS
logP	2.4	ALOGPS
logP	1.85	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	43.64 m³·mol⁻¹	ChemAxon
Polarizability	17.91 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	136.545	31661259
DarkChem	[M-H]-	133.81	31661259
DeepCCS	[M+H]+	137.506	30932474
DeepCCS	[M-H]-	134.608	30932474
DeepCCS	[M-2H]-	171.389	30932474
DeepCCS	[M+Na]+	146.523	30932474
AllCCS	[M+H]+	137.1	32859911
AllCCS	[M+H-H2O]+	132.8	32859911
AllCCS	[M+NH4]+	141.0	32859911
AllCCS	[M+Na]+	142.1	32859911
AllCCS	[M-H]-	138.3	32859911
AllCCS	[M+Na-2H]-	139.5	32859911
AllCCS	[M+HCOO]-	140.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Furanylmethyl butanoate	CCCC(=O)OCC1=CC=CO1	1693.9	Standard polar	33892256
2-Furanylmethyl butanoate	CCCC(=O)OCC1=CC=CO1	1197.0	Standard non polar	33892256
2-Furanylmethyl butanoate	CCCC(=O)OCC1=CC=CO1	1192.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Furanylmethyl butanoate EI-B (Non-derivatized)	splash10-001i-9000000000-e758b6f3ce7b2e04e1b4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Furanylmethyl butanoate EI-B (Non-derivatized)	splash10-0f89-9000000000-5537e430672c9abe4025	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Furanylmethyl butanoate EI-B (Non-derivatized)	splash10-001i-9000000000-e758b6f3ce7b2e04e1b4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Furanylmethyl butanoate EI-B (Non-derivatized)	splash10-0f89-9000000000-5537e430672c9abe4025	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Furanylmethyl butanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-34a2253427bab6bd7e14	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Furanylmethyl butanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Furanylmethyl butanoate 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-Furanylmethyl butanoate 10V, Positive-QTOF	splash10-014i-4900000000-dd0a68295766db0b7119	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 20V, Positive-QTOF	splash10-00xr-9200000000-f7ddb9c40c5ed3dbe6e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 40V, Positive-QTOF	splash10-0006-9000000000-a049826953811f2cdb72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 10V, Negative-QTOF	splash10-014i-7900000000-9d66cec6c3867dc86947	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 20V, Negative-QTOF	splash10-014i-9300000000-186905b47233f0533c9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 40V, Negative-QTOF	splash10-014l-9000000000-4d350adbe16f5f4be682	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 10V, Positive-QTOF	splash10-0006-9000000000-f49117e38af460e5545f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 20V, Positive-QTOF	splash10-001i-9000000000-2306a4fd7be216e82abb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 40V, Positive-QTOF	splash10-0536-9000000000-d43102eac0f21800172c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 10V, Negative-QTOF	splash10-014j-9300000000-84990ddb843c2a56327f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 20V, Negative-QTOF	splash10-014r-9000000000-33494cec71bdb0eb5ad3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Furanylmethyl butanoate 40V, Negative-QTOF	splash10-014l-9000000000-787fc2047132e96dda8f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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+Na]+)	2023-02-04	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

FDB016859

KNApSAcK ID

Not Available

Chemspider ID

55114

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61167

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1040131

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-Furanylmethyl butanoate (HMDB0037729)

MOL for HMDB0037729 (2-Furanylmethyl butanoate)

3D MOL for HMDB0037729 (2-Furanylmethyl butanoate)

3D SDF for HMDB0037729 (2-Furanylmethyl butanoate)

3D-SDF for HMDB0037729 (2-Furanylmethyl butanoate)

PDB for HMDB0037729 (2-Furanylmethyl butanoate)

3D PDB for HMDB0037729 (2-Furanylmethyl butanoate)

SMILES for HMDB0037729 (2-Furanylmethyl butanoate)

INCHI for HMDB0037729 (2-Furanylmethyl butanoate)

Structure for HMDB0037729 (2-Furanylmethyl butanoate)

3D Structure for HMDB0037729 (2-Furanylmethyl butanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra