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Showing Compound 3-Methylbutyl formate (FDB012449)

Record Information
Version1.0
Creation date2010-04-08 22:10:11 UTC
Update date2018-05-28 23:36:55 UTC
Primary IDFDB012449
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methylbutyl formate
Description3-Methylbutyl formate, also known as isoamyl methanoate or isopentyl 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). 3-Methylbutyl formate is a blackcurrant, dry, and earthy tasting compound. Based on a literature review a significant number of articles have been published on 3-Methylbutyl formate.
CAS Number110-45-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Formic acid, isopentyl esterChEBI
Isoamyl methanoateChEBI
Isopentyl formateChEBI
Isopentyl methanoateChEBI
Formate, isopentyl esterGenerator
Isoamyl methanoic acidGenerator
Isopentyl formic acidGenerator
Isopentyl methanoic acidGenerator
3-Methylbutyl formic acidGenerator
1-Butanol, 3-methyl-, 1-formateHMDB
1-Butanol, 3-methyl-, formateHMDB
3-Methyl-1-butyl formateHMDB
Isoamyl formateHMDB
Isopentyl alcohol, formateHMDB
3-Methyl-2-butenyl formic acidGenerator
3-Methylbutyl formatedb_source
Isoamyl formic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility5.63 g/LALOGPS
logP2.01ALOGPS
logP1.48ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.34 m³·mol⁻¹ChemAxon
Polarizability13.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12O2
IUPAC name3-methylbutyl formate
InChI IdentifierInChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3
InChI KeyXKYICAQFSCFURC-UHFFFAOYSA-N
Isomeric SMILESCC(C)CCOC=O
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
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).
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 Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.04%; H 10.41%; O 27.55%DFC
Melting PointMp -93.5°DFC
Boiling PointBp 123-124°DFC
Experimental Water Solubility3.5 mg/mL at 25 oCSUZUKI,T (1991)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.88DFC
Refractive Indexn20D 1.3976DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Methylbutyl formate, non-derivatized, GC-MS Spectrumsplash10-0596-9000000000-6670002cf25236290167Spectrum
GC-MS3-Methylbutyl formate, non-derivatized, GC-MS Spectrumsplash10-0596-9000000000-6670002cf25236290167Spectrum
Predicted GC-MS3-Methylbutyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9000000000-7e450714c2cfbb23c675Spectrum
Predicted GC-MS3-Methylbutyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-7900000000-28a47a047f34d063c5da2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-31b7ee939195ac3f655a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-3c8fc6386cd7285293c62016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2900000000-1daed0beee1ca639eaf12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-9600000000-fc34c424faf978042e2c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-a312cf3f33bc484bac832016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-9400000000-60e3c61c71652a01e9bd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-d948d5d95ae14e701f572021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-c5b1c9eb228ac470aadf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-9000000000-0cae385b38c88c8ad0c92021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9000000000-4c20652aa7609779324c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6db4de739697f484b2ae2021-09-25View Spectrum
NMRNot Available
ChemSpider ID7761
ChEMBL IDNot Available
KEGG Compound IDC12293
Pubchem Compound ID8052
Pubchem Substance IDNot Available
ChEBI ID31726
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34163
CRC / DFC (Dictionary of Food Compounds) IDDCL40-H:HGY24-M
EAFUS ID1829
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1019851
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
plum
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
blackcurrant
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vinous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruit
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference