Showing Compound Propyl formate (FDB019970)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:43 UTC

Update date

2019-11-26 03:18:12 UTC

Primary ID

FDB019970

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Propyl formate

Description

Propyl 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). Propyl formate is a sweet, berry, and bitter tasting compound. Propyl formate is found, on average, in the highest concentration within milk (cow). Propyl formate has also been detected, but not quantified in, apples (Malus pumila) and pineapples (Ananas comosus). This could make propyl formate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Propyl formate.

CAS Number

110-74-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
FEMA 2943	HMDB
Formiate de propyle	HMDB
Formic acid, propyl ester	HMDB
HCOOCH2CH2CH3	HMDB
N-Propyl formate	HMDB
N-propyl formate	biospider
N-Propyl methanoate	HMDB
N-propyl methanoate	biospider
Propyl ester OF formic acid	HMDB
Propyl ester of formic acid	biospider

Showing 1 to 10 of 16 entries

Predicted Properties

Property	Value	Source
Water Solubility	108 g/L	ALOGPS
logP	0.93	ALOGPS
logP	0.75	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	3	ChemAxon
Refractivity	22.19 m³·mol⁻¹	ChemAxon
Polarizability	9.3 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

propyl formate

InChI Identifier

InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3

InChI Key

KFNNIILCVOLYIR-UHFFFAOYSA-N

Isomeric SMILES

CCCOC=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

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 80-82°	DFC
Charge	Not Available
Density	d20 0.91	DFC
Experimental logP	0.83	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	22 mg/mL at 22 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Isoelectric point	Not Available
Mass Composition	C 54.53%; H 9.15%; O 36.32%	DFC
Melting Point	Mp -92.9°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Propyl formate, non-derivatized, GC-MS Spectrum	splash10-000x-9000000000-01e41fef56d5b1410091	Spectrum
GC-MS	Propyl formate, non-derivatized, GC-MS Spectrum	splash10-000x-9000000000-172df0b26fbf2ba1be88	Spectrum
GC-MS	Propyl formate, non-derivatized, GC-MS Spectrum	splash10-000x-9000000000-01e41fef56d5b1410091	Spectrum
GC-MS	Propyl formate, non-derivatized, GC-MS Spectrum	splash10-000x-9000000000-172df0b26fbf2ba1be88	Spectrum
Predicted GC-MS	Propyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004l-9000000000-f45ca8c92f103153c362	Spectrum
Predicted GC-MS	Propyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Propyl 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	splash10-000l-9000000000-ab68bd02df5cc6eaa043	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-916d73b8578d59326203	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-bff9220df8f7824797aa	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-0243c2852b58619fd510	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-9000000000-bd4c0aed32d4742b8a0a	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-a215717636fb72fb2773	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-9000000000-6b26e0a73a2a0b090c7c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-e90936dc4b6079eab50d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-c7bec311c96af196bdbd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-00d608ff3b7d8747bb67	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-4b93536ddd3b6c0bcfcb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-b88ffd58daedceb450d7	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7782

ChEMBL ID

CHEMBL2270393

KEGG Compound ID

Not Available

Pubchem Compound ID

8073

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40253

CRC / DFC (Dictionary of Food Compounds) ID

HLG71-V:MHD11-P

EAFUS ID

3216

Dr. Duke ID

PROPYL-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

rw1034091

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
berry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
ethereal	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.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rum	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.