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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:05 UTC

Update Date

2023-02-21 17:21:52 UTC

HMDB ID

HMDB0032307

Secondary Accession Numbers

HMDB32307

Metabolite Identification

Common Name

Hept-trans-2-en-1-yl acetate

Description

Hept-trans-2-en-1-yl acetate 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). Hept-trans-2-en-1-yl acetate is a sweet, fatty, and fruity tasting compound. Based on a literature review very few articles have been published on Hept-trans-2-en-1-yl acetate.

Structure

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

COMPND    HMDB0032307
HETATM    1  C1  UNL     1      -4.384  -0.423   0.092  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.923  -0.439   0.446  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.342   0.955   0.535  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.874   0.921   0.892  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.060   0.184  -0.102  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.925   0.786  -0.757  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.698   0.008  -1.730  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.074  -0.066  -1.427  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.548  -0.622  -0.242  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.994  -0.703   0.083  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.647  -1.056   0.540  1.00  0.00           O  
HETATM   12  H1  UNL     1      -4.710  -1.391  -0.306  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.594   0.353  -0.701  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.998  -0.219   1.004  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.376  -0.965  -0.373  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.776  -1.019   1.364  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.461   1.523  -0.385  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.862   1.484   1.357  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.819   0.385   1.885  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.467   1.923   1.081  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.311  -0.870  -0.264  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.089   1.829  -0.521  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.616   0.540  -2.714  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.259  -0.997  -1.868  1.00  0.00           H  
HETATM   25  H14 UNL     1       5.502  -1.532  -0.434  1.00  0.00           H  
HETATM   26  H15 UNL     1       5.522   0.261  -0.151  1.00  0.00           H  
HETATM   27  H16 UNL     1       5.083  -0.848   1.179  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    6   21
CONECT    6    7   22
CONECT    7    8   23   24
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   25   26   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hept-trans-2-en-1-yl acetic acid	Generator
(2E)-2-Heptenyl acetate	HMDB
(e)-2-Heptenyl acetate	HMDB
(e)-Hept-2-enyl acetate	HMDB
1-Acetate(2E)-2-hepten-1-ol	HMDB
2-Heptenyl acetate	HMDB
Acetate(2E)-2-hepten-1-ol	HMDB
Acetate(e)-2-hepten-1-ol	HMDB
trans-2-Heptenyl acetate	HMDB
2E-Heptenyl acetic acid	Generator

Chemical Formula

C₉H₁₆O₂

Average Molecular Weight

156.2221

Monoisotopic Molecular Weight

156.115029756

IUPAC Name

(2E)-hept-2-en-1-yl acetate

Traditional Name

(2E)-hept-2-en-1-yl acetate

CAS Registry Number

16939-73-4

SMILES

CCCC\C=C\COC(C)=O

InChI Identifier

InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h6-7H,3-5,8H2,1-2H3/b7-6+

InChI Key

AWCPMVVOGVEPRC-VOTSOKGWSA-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

Wax monoesters (LMFA07010185 )

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0032307)

Exogenous

Food

Food (HMDB: HMDB0032307)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032307)

Role

Biological role

Energy storage (HMDB: HMDB0032307)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032307)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	192.00 to 193.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	158.9 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.111 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	3.23	ALOGPS
logP	2.37	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	-7	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	6	ChemAxon
Refractivity	46.05 m³·mol⁻¹	ChemAxon
Polarizability	18.7 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]+	139.074	31661259
DarkChem	[M-H]-	135.644	31661259
DeepCCS	[M+H]+	139.336	30932474
DeepCCS	[M-H]-	136.289	30932474
DeepCCS	[M-2H]-	173.423	30932474
DeepCCS	[M+Na]+	148.467	30932474
AllCCS	[M+H]+	138.3	32859911
AllCCS	[M+H-H2O]+	134.3	32859911
AllCCS	[M+NH4]+	142.0	32859911
AllCCS	[M+Na]+	143.1	32859911
AllCCS	[M-H]-	140.2	32859911
AllCCS	[M+Na-2H]-	142.2	32859911
AllCCS	[M+HCOO]-	144.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hept-trans-2-en-1-yl acetate	CCCC\C=C\COC(C)=O	1448.9	Standard polar	33892256
Hept-trans-2-en-1-yl acetate	CCCC\C=C\COC(C)=O	1084.9	Standard non polar	33892256
Hept-trans-2-en-1-yl acetate	CCCC\C=C\COC(C)=O	1150.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Hept-trans-2-en-1-yl acetate EI-B (Non-derivatized)	splash10-0006-9000000000-0d9b135bf773498753dd	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hept-trans-2-en-1-yl acetate EI-B (Non-derivatized)	splash10-0006-9000000000-0d9b135bf773498753dd	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hept-trans-2-en-1-yl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-0063c6dec0a836630d5e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hept-trans-2-en-1-yl acetate 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 - Hept-trans-2-en-1-yl acetate 10V, Positive-QTOF	splash10-0a4j-8900000000-867c3e9cd4825d59f1b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hept-trans-2-en-1-yl acetate 20V, Positive-QTOF	splash10-0002-9100000000-80c99d7dffe6babb9a0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hept-trans-2-en-1-yl acetate 40V, Positive-QTOF	splash10-0006-9000000000-a4b5eef194caa7a86570	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hept-trans-2-en-1-yl acetate 10V, Negative-QTOF	splash10-0a4i-7900000000-7427366f596ff698a352	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hept-trans-2-en-1-yl acetate 20V, Negative-QTOF	splash10-0a4i-9100000000-2b5ae601451319cc6013	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hept-trans-2-en-1-yl acetate 40V, Negative-QTOF	splash10-0a4l-9000000000-28f12f7bf7411523d7ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hept-trans-2-en-1-yl acetate 10V, Positive-QTOF	splash10-05mn-9000000000-2d5593ea880901c4d381	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hept-trans-2-en-1-yl acetate 20V, Positive-QTOF	splash10-0aor-9000000000-7c947f333a994d1bcf7c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hept-trans-2-en-1-yl acetate 40V, Positive-QTOF	splash10-0006-9000000000-9f362ac0746f2731f0db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hept-trans-2-en-1-yl acetate 10V, Negative-QTOF	splash10-0a4j-9100000000-2be16641a260be9b14aa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hept-trans-2-en-1-yl acetate 20V, Negative-QTOF	splash10-0a4i-9100000000-3bc698431f57f04c60cf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hept-trans-2-en-1-yl acetate 40V, Negative-QTOF	splash10-052f-9000000000-00dd73b1041846f967d3	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

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

FDB009552

KNApSAcK ID

Not Available

Chemspider ID

4515574

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5363203

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1025741

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Hept-trans-2-en-1-yl acetate (HMDB0032307)

MOL for HMDB0032307 (Hept-trans-2-en-1-yl acetate)

3D MOL for HMDB0032307 (Hept-trans-2-en-1-yl acetate)

3D SDF for HMDB0032307 (Hept-trans-2-en-1-yl acetate)

3D-SDF for HMDB0032307 (Hept-trans-2-en-1-yl acetate)

PDB for HMDB0032307 (Hept-trans-2-en-1-yl acetate)

3D PDB for HMDB0032307 (Hept-trans-2-en-1-yl acetate)

SMILES for HMDB0032307 (Hept-trans-2-en-1-yl acetate)

INCHI for HMDB0032307 (Hept-trans-2-en-1-yl acetate)

Structure for HMDB0032307 (Hept-trans-2-en-1-yl acetate)

3D Structure for HMDB0032307 (Hept-trans-2-en-1-yl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra