Showing Compound Hept-trans-2-en-1-yl acetate (FDB009552)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:38 UTC

Update date

2018-05-28 23:24:12 UTC

Primary ID

FDB009552

Secondary Accession Numbers

Not Available

Chemical Information

FooDB 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.

CAS Number

16939-73-4

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Show entries

Search:

Synonym	Source
(2E)-2-Heptenyl acetate	HMDB
(e)-2-Heptenyl acetate	HMDB
(E)-2-heptenyl acetate	biospider
(e)-Hept-2-enyl acetate	HMDB
(E)-Hept-2-enyl acetate	biospider
1-Acetate(2E)-2-hepten-1-ol	HMDB
1-Acetate(2e)-2-hepten-1-ol	HMDB
2-Hepten-1-ol, 1-acetate, (2E)-	biospider
2-Hepten-1-ol, acetate, (2E)-	biospider
2-Hepten-1-ol, acetate, (E)-	biospider

Showing 1 to 10 of 18 entries

Predicted 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

Chemical Formula

C9H16O2

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

156.2221

Monoisotopic Molecular Weight

156.115029756

Classification

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

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Hept-trans-2-en-1-yl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-0d9b135bf773498753dd	Spectrum
GC-MS	Hept-trans-2-en-1-yl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-0d9b135bf773498753dd	Spectrum
Predicted GC-MS	Hept-trans-2-en-1-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-0063c6dec0a836630d5e	Spectrum
Predicted GC-MS	Hept-trans-2-en-1-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4j-8900000000-867c3e9cd4825d59f1b0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9100000000-80c99d7dffe6babb9a0b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a4b5eef194caa7a86570	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-7900000000-7427366f596ff698a352	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-2b5ae601451319cc6013	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-28f12f7bf7411523d7ba	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05mn-9000000000-2d5593ea880901c4d381	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-9000000000-7c947f333a994d1bcf7c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-9f362ac0746f2731f0db	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4j-9100000000-2be16641a260be9b14aa	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-3bc698431f57f04c60cf	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-00dd73b1041846f967d3	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4515574

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5363203

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32307

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

1591

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1025741

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Show entries

Search:

Flavor	Citations
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.