BUTYL PROPIONATE (CHEM004922)

Record Information
Version1.0
Creation Date2016-05-19 01:56:19 UTC
Update Date2026-08-23 21:16:32 UTC
Accession NumberCHEM004922
Identification
Common NameBUTYL PROPIONATE
ClassSmall Molecule
Description
Butyl propionate is a flavouring ingredien
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Butyl propionic acidGenerator
Butyl ester OF propanoic acidHMDB
Butyl propanoateHMDB
FEMA 2211HMDB
N-Butyl N-propionateHMDB
N-Butyl propanoateHMDB
N-Butyl propionateHMDB, MeSH
Propanoic acid, butyl esterHMDB
Propionic acid, butyl esterHMDB
N-ButylpropionateMeSH, HMDB
Butyl propanoic acidGenerator
Chemical FormulaC7H14O2
Average Molecular Mass130.185 g/mol
Monoisotopic Mass130.099 g/mol
CAS Registry Number590-01-2
IUPAC Namebutyl propanoate
Traditional NameN-butyl propionate
SMILESCCCCOC(=O)CC
InChI IdentifierInChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3
InChI KeyBTMVHUNTONAYDX-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
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 Solubility3.22 g/LALOGPS
logP2.38ALOGPS
logP1.95ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.91 m³·mol⁻¹ChemAxon
Polarizability15.34 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 IDHMDB0030052
FooDB IDFDB001358
Phenol Explorer IDNot Available
KNApSAcK IDC00050485
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID11045
ChEBI IDNot Available
PubChem Compound ID11529
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Banton MI, Tyler TR, Ulrich CE, Nemec MD, Garman RH: Subchronic and developmental toxicity studies of n-butyl propionate vapor in rats. J Toxicol Environ Health A. 2000 Sep 29;61(2):79-105.
2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.