Showing Compound cis-3-Hexenyl butyrate (FDB011407)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:37 UTC

Update date

2019-11-26 03:04:54 UTC

Primary ID

FDB011407

Secondary Accession Numbers

FDB004496

Chemical Information

FooDB Name

cis-3-Hexenyl butyrate

Description

cis-3-Hexenyl butyrate 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 cis-3-Hexenyl butyrate.

CAS Number

16491-36-4

Structure

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

Synonyms

Synonym	Source
cis-3-Hexenyl butyric acid	Generator
(3Z)-3-Hexenyl butyrate	HMDB
(Z)-3-Hexen-1-ol, butanoate	HMDB
(Z)-3-Hexen-1-yl butanoate	HMDB
(Z)-3-Hexenyl butanoate	HMDB
(Z)-3-Hexenyl butyrate	HMDB
(Z)-Hex-3-enyl butanoate	HMDB
(Z)-Hex-3-enyl butyrate	HMDB
3(Z)-Hexenyl butanoate	HMDB
3-Hexenyl butyrate	HMDB
3-Hexenyl ester(Z)-butanoic acid	HMDB
3-Hexenyl ester(Z)-butyric acid	HMDB
beta,gamma-Hexenyl butyrate	HMDB
Butanoate(Z)-3-hexen-1-ol	HMDB
Butanoic acid, (3Z)-3-hexen-1-yl ester	HMDB
Butanoic acid, (3Z)-3-hexenyl ester	HMDB
Butanoic acid, (Z)-3-hexenyl ester	HMDB
cis-3-Hexen-1-yl butyrate	HMDB
cis-3-Hexenyl butanoate	HMDB
cis-3-Hexenyl N-butyrate	HMDB
cis-Butyric acid, 3-hexenyl ester	HMDB
cis-Hex-3-enyl butanoate	HMDB
cis-Hex-3-enyl butyrate	HMDB
FEMA 3402	HMDB
Hex-3(Z)-enyl butanoate	HMDB
Hexenyl butanoate (3Z)	HMDB
Is-3-hexenyl N-butyrate	HMDB
3Z-Hexenyl butyric acid	Generator
(Z)-3-hexenyl butanoate	biospider
(Z)-3-hexenyl butyrate	biospider
(Z)-hex-3-enyl butyrate	biospider
3-Hexen-1-ol, butanoate, (Z)-	biospider
3-Hexenyl butanoate, (Z)-	biospider
3-Hexenyl butanoate, cis-	biospider
3-hexenyl Butyrate	biospider
3-Hexenyl butyrate, (Z)-	biospider
3-Hexenyl butyrate, cis-	biospider
3(Z)-hexenyl butanoate	biospider
Beta,gamma-hexenyl butyrate	biospider
Butanoic acid, 3-hexenyl ester, (Z)-	biospider
Butyric acid, 3-hexenyl ester, (Z)-	biospider
cis-3-hexenyl butanoate	biospider
cis-3-Hexenyl butyrate	db_source
cis-3-Hexenyl n-butyrate	biospider
cis-Butyric Acid, 3-hexenyl ester	biospider
is-3-Hexenyl n-butyrate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	3.18	ALOGPS
logP	2.92	ChemAxon
logS	-2.8	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	50.83 m³·mol⁻¹	ChemAxon
Polarizability	20.28 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

(3Z)-hex-3-en-1-yl butanoate

InChI Identifier

InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5-

InChI Key

ZCHOPXVYTWUHDS-WAYWQWQTSA-N

Isomeric SMILES

CCCC(=O)OCC\C=C/CC

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

Classification

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010593 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 70.55%; H 10.66%; O 18.80%	DFC
Melting Point	Not Available
Boiling Point	Bp20 96°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d254 0.9	DFC
Refractive Index	n25D 1.4287	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-00sl-9000000000-ee6fcd894c5965284698	2015-03-01	View Spectrum
GC-MS	Hex-cis-3-en-1-ol butyrate, non-derivatized, GC-MS Spectrum	splash10-00rx-9000000000-93e85c48cd98fe637f24	Spectrum
GC-MS	Hex-cis-3-en-1-ol butyrate, non-derivatized, GC-MS Spectrum	splash10-00rx-9000000000-93e85c48cd98fe637f24	Spectrum
Predicted GC-MS	Hex-cis-3-en-1-ol butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00rx-9000000000-0b27f77b4fa5f2acfa3d	Spectrum
Predicted GC-MS	Hex-cis-3-en-1-ol butyrate, 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-6900000000-cbb7019e3a3002668eb0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0089-9100000000-8704e54ca7f9548209ba	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-9000000000-e9ca1f61ae6cc2b61605	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9700000000-05311f80cf66aff1287a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-9100000000-80466b7908d7a7bf4b3b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-c207c15621f07911056f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kb-9500000000-536da18d3d38162ef2a6	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000j-9000000000-60fa4597785928c93699	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-e0b0792598127680e9c9	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-0a8f0a1df3e7b0b9b9cb	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9000000000-943fc92b1094efebc665	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-e52ee53e6e8f8fd3c76a	2021-09-25	View Spectrum

NMR

Type	Description		View

External Links

ChemSpider ID

4509328

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5352438

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33377

CRC / DFC (Dictionary of Food Compounds) ID

GPT98-M:GOD77-W

EAFUS ID

676

Dr. Duke ID

(Z)-3-HEXENYL-BUTYRATE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

16491-36-4

GoodScent ID

rw1015591

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
wine	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple	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.
metallic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
buttery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.