Showing Compound Isopropyl formate (FDB020361)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:58 UTC

Update date

2019-11-26 03:18:49 UTC

Primary ID

FDB020361

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isopropyl formate

Description

Isopropyl formate 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). Isopropyl formate is a cocoa, ethereal, and solvent tasting compound. Isopropyl formate has been detected, but not quantified in, several different foods, such as oyster mushrooms (Pleurotus ostreatus), robusta coffees (Coffea canephora), fruits, common mushrooms (Agaricus bisporus), and mushrooms. This could make isopropyl formate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isopropyl formate.

CAS Number

625-55-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Isopropyl formic acid	Generator
1-Methylethyl formate	HMDB
FEMA 2944	HMDB
Formic acid 1-methylethyl ester	HMDB
Formic acid isopropyl ester	HMDB, MeSH
Formic acid, 1-methylethyl ester	HMDB
Formic acid, 2-propyl ester	HMDB
Formic acid, isopropyl ester	HMDB
HCOOCH(CH3)2	HMDB
Isopropyl methanoate	HMDB
Methylethyl formate	HMDB
Propan-2-yl formic acid	Generator
Isopropyl formate	MeSH

Predicted Properties

Property	Value	Source
Water Solubility	108 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.65	ChemAxon
logS	0.09	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	2	ChemAxon
Refractivity	22.09 m³·mol⁻¹	ChemAxon
Polarizability	9.13 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

C4H8O2

IUPAC name

propan-2-yl formate

InChI Identifier

InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3

InChI Key

RMOUBSOVHSONPZ-UHFFFAOYSA-N

Isomeric SMILES

CC(C)OC=O

Average Molecular Weight

88.1051

Monoisotopic Molecular Weight

88.0524295

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

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Coffea

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	-80 oC
Boiling Point	Bp 67.5-68°	DFC
Experimental Water Solubility	20.7 mg/mL at 25 oC	WAKITA,K et al. (1986)
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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Isopropyl formate, non-derivatized, GC-MS Spectrum	splash10-0007-9000000000-0968ec9561e5c96369e0	Spectrum
GC-MS	Isopropyl formate, non-derivatized, GC-MS Spectrum	splash10-0007-9000000000-f684de40bfbe24a368ed	Spectrum
GC-MS	Isopropyl formate, non-derivatized, GC-MS Spectrum	splash10-0007-9000000000-0968ec9561e5c96369e0	Spectrum
GC-MS	Isopropyl formate, non-derivatized, GC-MS Spectrum	splash10-0007-9000000000-f684de40bfbe24a368ed	Spectrum
Predicted GC-MS	Isopropyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-fdd8d5ee0e0d7c175f8e	Spectrum
Predicted GC-MS	Isopropyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isopropyl formate, 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	splash10-000i-9000000000-95d6612fe87c2d93f6d9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-4d2a2d7c5930ca5fa2d1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9000000000-898ba70e57094d7f0385	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-0b7de0111ed7fa8da800	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-e2e5df98f65e33e7dee4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-3bc394acbbb54866d6a3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-068fa56ebd1b21d7eed6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-d948d5d95ae14e701f57	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-7dd9b6d60c5beb01f506	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-467bcc694d7e36fca641	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-cc1d447c8fe659f1e423	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-35c45eae6183d1fbbd59	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

11755

ChEMBL ID

CHEMBL3184082

KEGG Compound ID

Not Available

Pubchem Compound ID

12257

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40579

CRC / DFC (Dictionary of Food Compounds) ID

DFP10-N:MQD12-B

EAFUS ID

1918

Dr. Duke ID

Not Available

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

rw1020301

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
ethereal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
solvent	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.