Record Information
Version1.0
Creation date2010-04-08 22:10:11 UTC
Update date2015-07-20 22:50:27 UTC
Primary IDFDB012449
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methylbutyl formate
DescriptionUsed in plum food flavouring
CAS Number110-45-2
Structure
Thumb
Synonyms
SynonymSource
1-Butanol, 3-methyl-, 1-formatebiospider
1-Butanol, 3-methyl-, formatebiospider
3-Methyl-1-butyl formatebiospider
3-Methylbutyl formatedb_source
Formate, isopentyl esterGenerator
Formic acid, isopentyl esterbiospider
Isoamyl formatebiospider
Isoamyl formic acidGenerator
Isoamyl methanoatebiospider
Isoamyl methanoic acidGenerator
Isopentyl alcohol, formatebiospider
Isopentyl formatedb_source
Isopentyl formic acidGenerator
Isopentyl methanoatebiospider
Isopentyl methanoic 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 KeyInChIKey=XKYICAQFSCFURC-UHFFFAOYSA-N
Isomeric SMILESCC(C)CCOC=O
Average Molecular Weight116
Monoisotopic Molecular Weight116
Classification
DescriptionThis compound belongs to the class of chemical entities 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).
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and 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
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-6670002cf25236290167View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-7e450714c2cfbb23c675View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-7900000000-28a47a047f34d063c5daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-31b7ee939195ac3f655aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-3c8fc6386cd7285293c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2900000000-1daed0beee1ca639eaf1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-9600000000-fc34c424faf978042e2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-a312cf3f33bc484bac83View in MoNA
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
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