ContaminantDB: FURFURYL ACETATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:06:26 UTC

Update Date

2016-11-09 01:09:36 UTC

Accession Number

CHEM005775

Identification

Common Name

FURFURYL ACETATE

Class

Small Molecule

Description

Furfuryl acetate is found in alcoholic beverages. Furfuryl acetate is a flavouring ingredient. Furfuryl acetate is present in wheat bread, crisp bread, roasted onion, pork liver, beer, rum, cocoa, coffee, roasted filbert, roasted peanut, roasted almond, shoyu, sukiyake, liquorice and Bourbon vanill

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Furfuryl acetic acid	Generator
2-Acetoxymethylfuran	HMDB
2-Furanmethanol acetate	HMDB
2-Furanmethanol, 2-acetate	HMDB
2-Furanmethanol, acetate	HMDB
2-Furanmethyl acetate	HMDB
2-Furfuryl acetate	HMDB
2-Furfuryl-acetate	HMDB
2-Furylcarbinyl acetate	HMDB
2-Furylmethyl acetate	HMDB
Acetic acid furfuryl ester	HMDB
Acetic acid furfurylester	HMDB
FEMA 2490	HMDB
Furfuryl alcohol, acetate	HMDB
Furfuryl-ethanoate	HMDB
(Furan-2-yl)methyl acetic acid	Generator

Chemical Formula

C₇H₈O₃

Average Molecular Mass

140.137 g/mol

Monoisotopic Mass

140.047 g/mol

CAS Registry Number

623-17-6

IUPAC Name

furan-2-ylmethyl acetate

Traditional Name

2-furanmethanol, acetate

SMILES

CC(=O)OCC1=CC=CO1

InChI Identifier

InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3

InChI Key

CKOYRRWBOKMNRG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	14.7 g/L	ALOGPS
logP	1.33	ALOGPS
logP	0.71	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	34.42 m³·mol⁻¹	ChemAxon
Polarizability	13.79 Å³	ChemAxon
Number of Rings	1	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)	splash10-0f8d-9000000000-c56641f4bee3a25718dd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0f8c-9000000000-8acbf2c440658554923f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ued-9000000000-5d41a76d32548e789aa7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0f8d-9100000000-92f20da69e1b9395abe5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0f8d-9000000000-c56641f4bee3a25718dd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0f8c-9000000000-8acbf2c440658554923f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ued-9000000000-5d41a76d32548e789aa7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0f8d-9100000000-92f20da69e1b9395abe5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-3f1f1ddbf47d4a264723	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	splash10-0006-1900000000-9fb23f18b69b9cc459b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-5900000000-25bb4617c60628b95d33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9100000000-097ccc8a5633fede4906	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-4900000000-4a2e6a2685ad984246ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-7900000000-ecfd7b6a3c67e88e919d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-fb83af71d86a1bd67833	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00ks-9700000000-4164cb416eb2b4c5c3b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-891425c7cebab7746776	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-d8494f05a7fc29a7d7d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-391728ea01afd37cd5b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-232f5b7b15de3f448d69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f76-9000000000-32b0b66faaf610537da4	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

HMDB0034246

FooDB ID

FDB012559

Phenol Explorer ID

Not Available

KNApSAcK ID

C00053185

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

21105906

ChEBI ID

Not Available

PubChem Compound ID

12170

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.

FURFURYL ACETATE (CHEM005775)

Structure for CHEM005775: FURFURYL ACETATE