Showing Compound Hex-cis-3-en-1-ol acetate (FDB004494)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:16 UTC

Update date

2019-11-26 03:00:03 UTC

Primary ID

FDB004494

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hex-cis-3-en-1-ol acetate

Description

3-hexen-1-ol, also known as leaf alcohol or blatteralkohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 3-hexen-1-ol is considered to be a fatty alcohol lipid molecule. 3-hexen-1-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-hexen-1-ol is a green and leafy tasting compound and can be found in a number of food items such as black walnut, lemon, pot marjoram, and chinese cinnamon, which makes 3-hexen-1-ol a potential biomarker for the consumption of these food products. 3-hexen-1-ol exists in all eukaryotes, ranging from yeast to humans.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
(3Z)-3-Hexenyl acetate	HMDB
(3Z)-Hex-3-en-1-yl acetate	Kegg
(3Z)-Hex-3-en-1-yl acetic acid	Generator
(3Z)-Hexen-1-yl acetate	HMDB
(Z)-3-Hexen-1-ol acetate	HMDB
(Z)-3-Hexen-1-yl acetate	ChEBI
(Z)-3-Hexen-1-yl acetic acid	Generator
(Z)-3-Hexen-1-yl, acetate	HMDB
(Z)-3-Hexenol acetate	ChEBI
(Z)-3-Hexenol acetic acid	Generator

Showing 1 to 10 of 41 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.98 g/L	ALOGPS
logP	2.47	ALOGPS
logP	1.77	ChemAxon
logS	-2.2	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	5	ChemAxon
Refractivity	41.6 m³·mol⁻¹	ChemAxon
Polarizability	16.44 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

C6H12O

IUPAC name

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

InChI Identifier

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-

InChI Key

UFLHIIWVXFIJGU-ARJAWSKDSA-N

Isomeric SMILES

CC\C=C/CCO

Average Molecular Weight

100.1589

Monoisotopic Molecular Weight

100.088815006

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

acetate ester (CHEBI:61316 )
Wax monoesters (LMFA07010181 )

Ontology

No ontology term

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
EI-MS	Mass Spectrum (Electron Ionization)	splash10-00kf-9000000000-b9d062023fc53ab220c0	2015-03-01	View Spectrum
GC-MS	cis-3-Hexenyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-92d448bb2099c2ca8a3e	Spectrum
GC-MS	cis-3-Hexenyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-92d448bb2099c2ca8a3e	Spectrum
Predicted GC-MS	cis-3-Hexenyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-f0acc67e981853b1d215	Spectrum
Predicted GC-MS	cis-3-Hexenyl 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	splash10-0006-4900000000-5520b4c1a8e0f15f98a3	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9200000000-0c1cce4833b8fb266c60	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-36ca2a715407a2dd7680	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-7900000000-db796ac26e9c69e96528	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-9200000000-289d9b380c452347bbc5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-c8bb62799d02cf5f0d9c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053r-9000000000-a56ff074a6b1befb6aa1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-d9067f1965f70e27bba9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-2a8e4bb754618aaff1ec	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-9500000000-24eb76b6258468844355	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-1411093172d173726d27	2021-09-25	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

HEX-CIS-3-EN-1-OL-ACETATE

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

Not Available

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

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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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound Hex-cis-3-en-1-ol acetate (FDB004494)

Structure for FDB004494 (Hex-cis-3-en-1-ol acetate)