Butyl acrylate (CHEM004202)

Record Information
Version1.0
Creation Date2016-05-19 01:37:19 UTC
Update Date2026-08-23 19:09:45 UTC
Accession NumberCHEM004202
Identification
Common NameButyl acrylate
ClassSmall Molecule
Description
An acrylate ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of acrylic acid.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 3
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Acrylic acid butyl esterChEBI
N-Butyl acrylateChEBI
N-Butyl propenoateChEBI
Acrylate butyl esterGenerator
N-Butyl acrylic acidGenerator
N-Butyl propenoic acidGenerator
Butyl acrylic acidGenerator
Butyl-(2,3-14C)-acrylateMeSH
Butyl prop-2-enoic acidGenerator
Butyl acrylateMeSH
Chemical FormulaC7H12O2
Average Molecular Mass128.171 g/mol
Monoisotopic Mass128.084 g/mol
CAS Registry Number141-32-2
IUPAC Namebutyl prop-2-enoate
Traditional Namebutyl acrylate
SMILESCCCCOC(=O)C=C
InChI IdentifierInChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3
InChI KeyCQEYYJKEWSMYFG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAcrylic acids and derivatives
Direct ParentAcrylic acid esters
Alternative Parents
Substituents
  • Acrylic acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • 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 Solubility3.98 g/LALOGPS
logP2.2ALOGPS
logP2.24ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.93 m³·mol⁻¹ChemAxon
Polarizability14.58 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 LinkButyl acrylate
Chemspider IDNot Available
ChEBI ID3245
PubChem Compound ID8846
Kegg Compound IDC10921
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23970461
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24415829