Showing Compound Butyl formate (FDB020353)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:58 UTC

Update date

2020-09-17 15:34:55 UTC

Primary ID

FDB020353

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Butyl formate

Description

Butyl formate, also known as butyl methanoate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carboxyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). A formate ester resulting from the formal condensation of formic acid with the hydroxy group of butan-1-ol. Butyl formate is a brandy, fruity, and plum tasting compound. Butyl formate has been detected, but not quantified, in blackcurrants and pineapples.

CAS Number

592-84-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Butyl methanoate	ChEBI
FEMA 2916	ChEBI
FEMA no. 2196	ChEBI
Formic acid butyl ester	ChEBI
Formic acid, butyl ester	ChEBI
N-Butyl formate	ChEBI
N-Butyl methanoate	ChEBI
Butyl methanoic acid	Generator
Formate butyl ester	Generator
Formate, butyl ester	Generator
N-Butyl formic acid	Generator
N-Butyl methanoic acid	Generator
Butyl formic acid	Generator
Butylester kyseliny mravenci	HMDB
hcoo(CH2)3ch3	HMDB
Butyl formate	db_source
HCOO(CH2)3CH3	biospider
N-butyl formate	biospider
n-Butyl formate [UN1128] [Flammable liquid]	biospider
N-butyl methanoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	20.4 g/L	ALOGPS
logP	1.53	ALOGPS
logP	1.2	ChemAxon
logS	-0.7	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	4	ChemAxon
Refractivity	26.8 m³·mol⁻¹	ChemAxon
Polarizability	11.33 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

butyl formate

InChI Identifier

InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3

InChI Key

NMJJFJNHVMGPGM-UHFFFAOYSA-N

Isomeric SMILES

CCCCOC=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:

Food

Biological:

Plant

Biological location:

Biofluid and excreta:

Feces

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 58.80%; H 9.87%; O 31.33%	DFC
Melting Point	Mp -91.5°	DFC
Boiling Point	Bp 106-107°	DFC
Experimental Water Solubility	7.56 mg/mL at 27 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
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	d20 0.89	DFC
Refractive Index	n20D 1.3890	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a6u-9000000000-179d2d59f5490a925ec2	2015-03-01	View Spectrum
GC-MS	Butyl formate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-e7e1458477b7320af8a0	Spectrum
GC-MS	Butyl formate, non-derivatized, GC-MS Spectrum	splash10-0a6u-9000000000-69a6b7dc8e0c0a8fb002	Spectrum
GC-MS	Butyl formate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-e7e1458477b7320af8a0	Spectrum
GC-MS	Butyl formate, non-derivatized, GC-MS Spectrum	splash10-0a6u-9000000000-69a6b7dc8e0c0a8fb002	Spectrum
Predicted GC-MS	Butyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-056u-9000000000-c8b554b36cf9d4a1bc00	Spectrum
Predicted GC-MS	Butyl 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-6900000000-69526b55b3e3aa7735b3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-4303f610cc775006a83c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-3c131ddd792691766350	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-2900000000-21ee9f10534dad5ce3ac	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udl-9600000000-fb3a67b3f780201eeabc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-5189f4a92c86ecd0092a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0uk9-8900000000-1c987cadff7b021224ea	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-d948d5d95ae14e701f57	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-4c6d0336968575d2ae9d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-638fcdcccda1a62f9c55	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-8358265d2ce5d040c945	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-fbfb691448b8325098c7	2021-09-24	View Spectrum

NMR

Type	Description	View
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum

External Links

ChemSpider ID

11125

ChEMBL ID

CHEMBL2270394

KEGG Compound ID

Not Available

Pubchem Compound ID

11614

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40575

CRC / DFC (Dictionary of Food Compounds) ID

HLG71-V:MPP83-Y

EAFUS ID

409

Dr. Duke ID

BUTYL-FORMATE|BUTYL-FORMIATE

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

rw1013381

SuperScent ID

11614

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
plum	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 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.
rum	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
brandy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.