Showing Compound 2-Methylpropyl formate (FDB003276)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:44 UTC

Update date

2020-02-24 19:10:43 UTC

Primary ID

FDB003276

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methylpropyl formate

Description

2-Methylpropyl 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). 2-Methylpropyl formate is a sweet, chemical, and ether tasting compound. 2-Methylpropyl formate has been detected, but not quantified in, a few different foods, such as alcoholic beverages, apples (Malus pumila), and pineapples (Ananas comosus). This could make 2-methylpropyl formate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methylpropyl formate.

CAS Number

542-55-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Methyl-1-propyl formate	HMDB
2-Methylpropyl formate, 9ci	HMDB
2-Methylpropyl formate, 9CI	db_source
2-Methylpropyl formic acid	Generator
FEMA 2197	HMDB
Formic acid, 2-methylpropyl ester	HMDB
Formic acid, isobutyl ester	HMDB
iso-Butyl formate	HMDB
Iso-butyl formate	biospider
Isobutyl formate	HMDB

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	24.8 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.12	ChemAxon
logS	-0.61	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	3	ChemAxon
Refractivity	26.67 m³·mol⁻¹	ChemAxon
Polarizability	11.14 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

C5H10O2

IUPAC name

2-methylpropyl formate

InChI Identifier

InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3

InChI Key

AVMSWPWPYJVYKY-UHFFFAOYSA-N

Isomeric SMILES

CC(C)COC=O

Average Molecular Weight

102.1317

Monoisotopic Molecular Weight

102.068079564

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:

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 98.2°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	10.2 mg/mL at 25 oC	SUZUKI,T (1991)
Isoelectric point	Not Available
Mass Composition	C 58.80%; H 9.87%; O 31.33%	DFC
Melting Point	Fp -95°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Methylpropyl formate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-ff8a8eb246694d1e9366	Spectrum
GC-MS	2-Methylpropyl formate, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-20bd4fc945c5dd133050	Spectrum
GC-MS	2-Methylpropyl formate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-ff8a8eb246694d1e9366	Spectrum
GC-MS	2-Methylpropyl formate, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-20bd4fc945c5dd133050	Spectrum
Predicted GC-MS	2-Methylpropyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052f-9000000000-c424237d53b37bf6286c	Spectrum
Predicted GC-MS	2-Methylpropyl 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	splash10-0zfr-9800000000-bee875b52879e0f16c43	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-27f62a6293c1f00cb5f1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-822a33af183060d4991e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-2900000000-eef00b101ae7b19f3933	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udl-9700000000-0f9d07472d895025d482	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-db7fcc50fd95a6ce2eeb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-11e471e5580008d9bb48	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-84a370c5b5a319744cbd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-cf4f9ac03767aa77cbbe	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0uk9-9700000000-5d2a6ccb99449c0cf308	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-d948d5d95ae14e701f57	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9000000000-22c12d914aeb44a14623	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10492

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10957

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31247

CRC / DFC (Dictionary of Food Compounds) ID

CVJ89-K:CVK08-Q

EAFUS ID

1868

Dr. Duke ID

ISOBUTYL-FORMATE

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

rw1015121

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

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Flavor	Citations
chemical	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ether	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.