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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 23:33:23 UTC

Update Date

2023-02-21 17:26:26 UTC

HMDB ID

HMDB0038271

Secondary Accession Numbers

HMDB38271

Metabolite Identification

Common Name

2-Hexenyl formate

Description

2-Hexenyl formate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 2-Hexenyl formate is a fruity, green, and rum tasting compound. Based on a literature review very few articles have been published on 2-Hexenyl formate.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Hexenyl formic acid	Generator
(e)-2-Hexenyl formate	HMDB
(e)-Hex-2-enyl formate	HMDB
(Z)-2-Hexenyl formate	HMDB
1-Formate(2E)-2-hexen-1-ol	HMDB
3-Methylpentyl ethylphosphonofluoridate	HMDB
3-Methylpentyl ethylphosphonofluoridoate	HMDB
FEMA 3927	HMDB
Formate(2E)-2-hexen-1-ol	HMDB
trans-2-Hexenyl formate	HMDB
(2E)-Hex-2-en-1-yl formic acid	Generator

Chemical Formula

C₇H₁₂O₂

Average Molecular Weight

128.169

Monoisotopic Molecular Weight

128.083729628

IUPAC Name

(2E)-hex-2-en-1-yl formate

Traditional Name

(2E)-hex-2-en-1-yl formate

CAS Registry Number

53398-78-0

SMILES

CCC\C=C\COC=O

InChI Identifier

InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h4-5,7H,2-3,6H2,1H3/b5-4+

InChI Key

SLWYMCAVYPZTRN-SNAWJCMRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (FooDB: )
Extracellular (FooDB: )

Source

Exogenous

Food

Food (FooDB: )

Tea

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (FooDB: )

Biological role

Nutrient (FooDB: )

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	42.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	1607 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.128 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.61 g/L	ALOGPS
logP	2.3	ALOGPS
logP	1.88	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	36.96 m³·mol⁻¹	ChemAxon
Polarizability	14.65 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]+	130.969	31661259
DarkChem	[M-H]-	125.403	31661259
DeepCCS	[M+H]+	130.716	30932474
DeepCCS	[M-H]-	128.143	30932474
DeepCCS	[M-2H]-	164.57	30932474
DeepCCS	[M+Na]+	139.159	30932474
AllCCS	[M+H]+	130.5	32859911
AllCCS	[M+H-H2O]+	126.3	32859911
AllCCS	[M+NH4]+	134.4	32859911
AllCCS	[M+Na]+	135.5	32859911
AllCCS	[M-H]-	132.5	32859911
AllCCS	[M+Na-2H]-	135.2	32859911
AllCCS	[M+HCOO]-	138.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hexenyl formate	CCC\C=C\COC=O	1295.9	Standard polar	33892256
2-Hexenyl formate	CCC\C=C\COC=O	897.1	Standard non polar	33892256
2-Hexenyl formate	CCC\C=C\COC=O	993.7	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-Hexenyl formate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05rr-9000000000-29c19fbc7af49ecebf77	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexenyl formate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexenyl formate 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-Hexenyl formate 10V, Positive-QTOF	splash10-003r-9600000000-0fbb57c043a11315b319	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl formate 20V, Positive-QTOF	splash10-001i-9100000000-2caf2240ce695ba85e38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl formate 40V, Positive-QTOF	splash10-052f-9000000000-6e209600b924e39bd177	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl formate 10V, Negative-QTOF	splash10-004i-3900000000-7e0b42c67a785c1ae51e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl formate 20V, Negative-QTOF	splash10-002f-9400000000-6c6d951a02ff7c8a9d54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl formate 40V, Negative-QTOF	splash10-0006-9000000000-34dd83d97cf2a937d9ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl formate 10V, Negative-QTOF	splash10-0059-9400000000-67c3d93fd5830a95d7fd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl formate 20V, Negative-QTOF	splash10-0006-9000000000-20647fba0207a01d7882	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl formate 40V, Negative-QTOF	splash10-0a4i-9000000000-0a8afd1c8507222fff2c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl formate 10V, Positive-QTOF	splash10-053u-9000000000-3792588c25350c11154e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl formate 20V, Positive-QTOF	splash10-0a4i-9000000000-25e88162b848cb53c68e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexenyl formate 40V, Positive-QTOF	splash10-0a4i-9000000000-1387573056900679b166	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)	2021-09-24	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

FDB017569

KNApSAcK ID

Not Available

Chemspider ID

4509758

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352972

PDB ID

Not Available

ChEBI ID

173499

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1026711

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 2-Hexenyl formate (HMDB0038271)

MOL for HMDB0038271 (2-Hexenyl formate)

3D MOL for HMDB0038271 (2-Hexenyl formate)

3D SDF for HMDB0038271 (2-Hexenyl formate)

3D-SDF for HMDB0038271 (2-Hexenyl formate)

PDB for HMDB0038271 (2-Hexenyl formate)

3D PDB for HMDB0038271 (2-Hexenyl formate)

SMILES for HMDB0038271 (2-Hexenyl formate)

INCHI for HMDB0038271 (2-Hexenyl formate)

Structure for HMDB0038271 (2-Hexenyl formate)

3D Structure for HMDB0038271 (2-Hexenyl formate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra