ContaminantDB: CIS-3-HEXENYL FORMATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:58:39 UTC

Update Date

2016-11-09 01:09:29 UTC

Accession Number

CHEM005150

Identification

Common Name

CIS-3-HEXENYL FORMATE

Class

Small Molecule

Description

cis-3-Hexenyl formate is found in fruits. cis-3-Hexenyl formate is present in tea aroma, raspberry, cornmint oil and black chokeberry (Arronia melanocarpa Ell.). cis-3-Hexenyl formate is used in flavour compositions.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
cis-3-Hexenyl formic acid	Generator
(3Z)-3-Hexenyl formate	HMDB
(Z)-3-Hexenyl format	HMDB
(Z)-3-Hexenyl formate	HMDB
(Z)-Hex-3-enyl formate	HMDB
1-Formate(3Z)-3-hexen-1-ol	HMDB
beta ,laquo gammaraquo -Hexenyl methanoate	HMDB
beta,gamma-Hexenyl methanoate	HMDB
cis-3-Hexen-1-ol formate	HMDB
cis-3-Hexenyl methanoate	HMDB
cis-beta -Hexenyl formate	HMDB
cis-beta-Hexenyl formate	HMDB
FEMA 3353	HMDB
Formate(3Z)-3-hexen-1-ol	HMDB
Formate(Z)-3-hexen-1-ol	HMDB
(3Z)-Hex-3-en-1-yl formic acid	Generator

Chemical Formula

C₇H₁₂O₂

Average Molecular Mass

128.169 g/mol

Monoisotopic Mass

128.084 g/mol

CAS Registry Number

33467-73-1

IUPAC Name

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

Traditional Name

3-hexen-1-ol, formate, (3Z)-

SMILES

CC\C=C/CCOC=O

InChI Identifier

InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-

InChI Key

XJHQVZQZUGLZLS-ARJAWSKDSA-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

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.91 g/L	ALOGPS
logP	2.2	ALOGPS
logP	1.72	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	-6.8	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	37.11 m³·mol⁻¹	ChemAxon
Polarizability	14.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0159-9000000000-1c09c0f93f23217a1899	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0159-9000000000-1c09c0f93f23217a1899	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9000000000-a55d16382e4b2ba7b748	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0059-7900000000-39061f237ef7e9de69d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-1ef321d03944cf68e56b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d04495ae9903d64827db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-430fb32a08e39abe589e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-9600000000-fb33048c0791c6a7cd37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-71e86dc46bfabd97bbb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053r-9000000000-e5c164a08fb4be2b428e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-eb4d351b4a09eed99a07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-c8a1056686d8c918c302	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004j-9800000000-98ea9df79ea32cec7733	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-d948d5d95ae14e701f57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014m-9000000000-5cf11f7fe2db15bdbc3f	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0040214

FooDB ID

FDB019926

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4517554

ChEBI ID

Not Available

PubChem Compound ID

5365587

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

CIS-3-HEXENYL FORMATE (CHEM005150)

Structure for CHEM005150: CIS-3-HEXENYL FORMATE