Formic acid, methyl ester (CHEM004133)

Record Information
Version1.0
Creation Date2016-05-19 01:35:32 UTC
Update Date2026-04-16 21:11:56 UTC
Accession NumberCHEM004133
Identification
Common NameFormic acid, methyl ester
ClassSmall Molecule
Description
A formate ester resulting from the formal condensation of formic acid with methanol. A low-boiling (31.5 degreeC) colourless, flammable liquid, it has been used as a fumigant and larvicide for tobacco and food crops.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Human Neurotoxin
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Formiate de methyleChEBI
Formic acid methyl esterChEBI
HCO2CH3ChEBI
HCOOCH3ChEBI
Methanoic acid methyl esterChEBI
Methyl methanoateChEBI
MethylformiatChEBI
R-611ChEBI
Formiic acid de methyleGenerator
Formate methyl esterGenerator
Methanoate methyl esterGenerator
Methyl methanoic acidGenerator
Methyl formic acidGenerator
Methyl formate, formic-18O-acid-O-methyl-labeledMeSH
Methyl formate, 18O-methyl ester-labeledMeSH
Methyl formate, hydrideMeSH
Chemical FormulaC2H4O2
Average Molecular Mass60.052 g/mol
Monoisotopic Mass60.021 g/mol
CAS Registry Number107-31-3
IUPAC Namemethyl formate
Traditional Namemethyl formate
SMILESCOC=O
InChI IdentifierInChI=1S/C2H4O2/c1-4-2-3/h2H,1H3
InChI KeyTZIHFWKZFHZASV-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 Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility398 g/LALOGPS
logP-0.31ALOGPS
logP-0.13ChemAxon
logS0.82ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity12.92 m³·mol⁻¹ChemAxon
Polarizability5.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMethyl formate
Chemspider IDNot Available
ChEBI ID77699
PubChem Compound ID7865
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21969072
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23268565