ContaminantDB: FURFURYL 3-METHYLBUTANOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:06:31 UTC

Update Date

2016-11-09 01:09:36 UTC

Accession Number

CHEM005783

Identification

Common Name

FURFURYL 3-METHYLBUTANOATE

Class

Small Molecule

Description

Furfuryl isovalerate is found in coffee and coffee products. Furfuryl isovalerate is a flavouring ingredient. Furfuryl isovalerate is a constituent of coffee aroma.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Furfuryl isovaleric acid	Generator
2-Furanylmethyl 3-methylbutanoate	HMDB
2-Furanylmethyl isovalerate	HMDB
3-Methylbutyric acid, 2-furanylmethyl ester	HMDB
Butanoic acid, 3-methyl-, 2-furanmethyl ester	HMDB
Butanoic acid, 3-methyl-, 2-furanylmethyl ester	HMDB
FEMA 3283	HMDB
Furfuryl 3-methylbutanoate	HMDB
Isovaleric acid, furfuryl ester	HMDB

Chemical Formula

C₁₀H₁₄O₃

Average Molecular Mass

182.216 g/mol

Monoisotopic Mass

182.094 g/mol

CAS Registry Number

13678-60-9

IUPAC Name

furan-2-ylmethyl 3-methylbutanoate

Traditional Name

furan-2-ylmethyl 3-methylbutanoate

SMILES

CC(C)CC(=O)OCC1=CC=CO1

InChI Identifier

InChI=1S/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3

InChI Key

FKGUIBCHHSHJNQ-UHFFFAOYSA-N

Chemical Taxonomy

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
Heteroaromatic compound
Furan
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
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	0.42 g/L	ALOGPS
logP	2.6	ALOGPS
logP	2.14	ChemAxon
logS	-2.6	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	5	ChemAxon
Refractivity	48.19 m³·mol⁻¹	ChemAxon
Polarizability	19.64 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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)	splash10-001i-9000000000-53a8460f17b1f9b4430b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-53a8460f17b1f9b4430b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-cd449e090f4a0e879e32	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	splash10-001i-5900000000-29b955d513c0bea74710	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-eedcfbd2c08dd5ffc0b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-d552fed89a0c5e62ec6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-7900000000-25218e0e865f0918974c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9300000000-07a0917219b9ed21775b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-015c-9000000000-f57a58fd5aef87aca150	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001j-9500000000-c40d9dcc0cfffb0828b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-015a-9000000000-a97ec1d299422d80316c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-e301d9ad6b9fd66f0a12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-ccb90d883a002cc5b26d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001m-9000000000-ab7f862f822f4fd10d7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001j-9000000000-022f46cf7ef5654a60b1	Spectrum