Showing Compound 1-Octen-3-yl acetate (FDB009962)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:53 UTC

Update date

2019-11-26 03:03:34 UTC

Primary ID

FDB009962

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Octen-3-yl acetate

Description

1-Octen-3-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). 1-Octen-3-yl acetate is a fresh, fruity, and green tasting compound. 1-Octen-3-yl acetate has been detected, but not quantified in, several different foods, such as common mushrooms (Agaricus bisporus), fruits, herbs and spices, mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 1-octen-3-yl acetate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 1-Octen-3-yl acetate.

CAS Number

2442-10-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Octen-3-ol, 3-acetate	HMDB
1-Octen-3-ol, acetate	HMDB
1-Octen-3-yl acetic acid	Generator
1-Octenyl-3-acetate	HMDB
1-Pentylallyl acetate	HMDB
3-Acetoxy octene	HMDB
3-Acetoxy-1-octene	HMDB
3-Acetoxyoctene	HMDB
Amyl crotonyl acetate	HMDB
Amyl vinyl carbinol acetate	HMDB

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.064 g/L	ALOGPS
logP	3.45	ALOGPS
logP	2.93	ChemAxon
logS	-3.4	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	7	ChemAxon
Refractivity	49.32 m³·mol⁻¹	ChemAxon
Polarizability	20.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H18O2

IUPAC name

oct-1-en-3-yl acetate

InChI Identifier

InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3

InChI Key

DOJDQRFOTHOBEK-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC(OC(C)=O)C=C

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

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

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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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
Predicted GC-MS	1-Octen-3-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06r7-9200000000-f81c876d9f3144cd2ed7	Spectrum
Predicted GC-MS	1-Octen-3-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	splash10-00di-1900000000-d0d3725e8d84606324d0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-5900000000-71d463fb5d9633045c61	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-c4b94eb4086b3beac32d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-1900000000-ab327def8d995019c6bf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05r0-5900000000-358ccdbd478180778b52	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9300000000-5fa789a6edd1e1c5fb5c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-9100000000-2f92f93a7d9305023644	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-067i-9000000000-d92ee7ceb33644e6826f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9000000000-1ec31eac0adc33652f94	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-2b6d806331a3c7a8e942	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9300000000-b0922ba64b6c0d3544a9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-07e4de6aacfc7822ca23	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

16205

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

17121

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32452

CRC / DFC (Dictionary of Food Compounds) ID

CWC88-H:QJT16-C

EAFUS ID

2776

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

rw1019271

SuperScent ID

17121

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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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

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Flavor	Citations
fresh	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.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lavender	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.