Showing Compound Card for Butyl formate (CDB000579)

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Record Information
Version1.0
Created at2020-03-19 00:44:46 UTC
Updated at2020-12-07 19:07:32 UTC
CannabisDB IDCDB000579
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameButyl formate
DescriptionButyl 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. Butyl formate has also been detected in the volatile fraction of Cannabis sativa samples obtained from police seizures (PMID: 26657499 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Butyl methanoateChEBI
FEMA 2916ChEBI
FEMA no. 2196ChEBI
Formic acid butyl esterChEBI
Formic acid, butyl esterChEBI
N-Butyl formateChEBI
N-Butyl methanoateChEBI
Butyl methanoic acidGenerator
Formate butyl esterGenerator
Formate, butyl esterGenerator
N-Butyl formic acidGenerator
N-Butyl methanoic acidGenerator
Butyl formic acidGenerator
Butylester kyseliny mravenciHMDB
hcoo(CH2)3ch3HMDB
Chemical FormulaC5H10O2
Average Molecular Weight102.13
Monoisotopic Molecular Weight102.0681
IUPAC Namebutyl formate
Traditional NameN-butylformate
CAS Registry Number592-84-7
SMILES
CCCCOC=O
InChI Identifier
InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
InChI KeyNMJJFJNHVMGPGM-UHFFFAOYSA-N
Chemical Taxonomy
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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point-91.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility7.56 mg/mL at 27 °CNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.53ALOGPS
logP1.2ChemAxon
logS-0.7ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity26.8 m³·mol⁻¹ChemAxon
Polarizability11.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a6u-9000000000-179d2d59f5490a925ec22015-03-01View Spectrum
GC-MSButyl formate, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-e7e1458477b7320af8a0Spectrum
GC-MSButyl formate, non-derivatized, GC-MS Spectrumsplash10-0a6u-9000000000-69a6b7dc8e0c0a8fb002Spectrum
GC-MSButyl formate, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-e7e1458477b7320af8a0Spectrum
GC-MSButyl formate, non-derivatized, GC-MS Spectrumsplash10-0a6u-9000000000-69a6b7dc8e0c0a8fb002Spectrum
Predicted GC-MSButyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056u-9000000000-c8b554b36cf9d4a1bc00Spectrum
Predicted GC-MSButyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-6900000000-69526b55b3e3aa7735b32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-4303f610cc775006a83c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-3c131ddd7926917663502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-21ee9f10534dad5ce3ac2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udl-9600000000-fb3a67b3f780201eeabc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-5189f4a92c86ecd0092a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uk9-8900000000-1c987cadff7b021224ea2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-d948d5d95ae14e701f572021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-4c6d0336968575d2ae9d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-638fcdcccda1a62f9c552021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-8358265d2ce5d040c9452021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-fbfb691448b8325098c72021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0040575
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020353
KNApSAcK IDNot Available
Chemspider ID11125
KEGG Compound IDNot Available
BioCyc IDCPD-18956
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11614
PDB IDNot Available
ChEBI ID88514
References
General References
  1. Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]