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Record Information
Version1.0
Creation Date2016-05-19 01:35:59 UTC
Update Date2016-10-28 10:02:41 UTC
Accession NumberCHEM004151
Identification
Common Nameiso-Butyl acetate
ClassSmall Molecule
DescriptionThe acetate ester of isobutanol.
Contaminant Sources
  • Clean Air Act Chemicals
  • Cosmetic Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
2-Methyl-1-propyl acetateChEBI
2-Methylpropyl ethanoateChEBI
Acetate d'isobutyleChEBI
Acetic acid, 2-methylpropyl esterChEBI
Acetic acid, isobutyl esterChEBI
beta-Methylpropyl ethanoateChEBI
EssigsaeureisobutylesterChEBI
I-butyl acetateChEBI
Isobutyl ethanoateChEBI
IsobutylacetatChEBI
IsobutylazetatChEBI
2-Methyl-1-propyl acetic acidGenerator
2-Methylpropyl ethanoic acidGenerator
Acetic acid d'isobutyleGenerator
Acetate, 2-methylpropyl esterGenerator
Acetate, isobutyl esterGenerator
b-Methylpropyl ethanoateGenerator
b-Methylpropyl ethanoic acidGenerator
beta-Methylpropyl ethanoic acidGenerator
Β-methylpropyl ethanoateGenerator
Β-methylpropyl ethanoic acidGenerator
I-butyl acetic acidGenerator
Isobutyl ethanoic acidGenerator
2-Methylpropyl acetic acidGenerator
2-Methyl-1-propanol, acetateHMDB
2-Methylpropyl acetate, 9ciHMDB
beta -Methylpropyl ethanoateHMDB
FEMA 2175HMDB
Isobutyl acetateHMDB
Isobutyl acetate FCCHMDB
Isobutyl acetate, 8ciHMDB
Isobutylester kyseliny octoveHMDB
Isobutyl acetic acidGenerator
IsobutylacetateMeSH
Chemical FormulaC6H12O2
Average Molecular Mass116.158 g/mol
Monoisotopic Mass116.084 g/mol
CAS Registry Number110-19-0
IUPAC Name2-methylpropyl acetate
Traditional Nameisobutyl acetate
SMILESCC(C)COC(C)=O
InChI IdentifierInChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
InChI KeyGJRQTCIYDGXPES-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 Solubility7.71 g/LALOGPS
logP1.74ALOGPS
logP1.17ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.16 m³·mol⁻¹ChemAxon
Polarizability13.11 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0006-9000000000-df6cefc23abcd1e80417View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-f217b5e6b92235a1dd71View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-052f-9000000000-25cc25b3ba0651c0ba45View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-47909851abe2172156c6View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-32ed7cd25a7cd585255aView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-052f-9000000000-497069f05d541433b66eView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-052f-9000000000-49585f528507ace5b393View in MoNA
GC-MSGC-MS Spectrum - CI-Bsplash10-014i-1900000000-bb28c34b11812942773dView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-ef6ece5c35a5dd154ad5View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-f217b5e6b92235a1dd71View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-052f-9000000000-25cc25b3ba0651c0ba45View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-47909851abe2172156c6View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-32ed7cd25a7cd585255aView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-052f-9000000000-497069f05d541433b66eView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-052f-9000000000-49585f528507ace5b393View in MoNA
GC-MSGC-MS Spectrum - CI-Bsplash10-014i-1900000000-bb28c34b11812942773dView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-ef6ece5c35a5dd154ad5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066r-9700000000-a748f357862b1b998434View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-edefa0d353dff24eb16bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-f40694d799cd17a2cec4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-7900000000-6534ebe4a3a380503d44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-9200000000-fd7dc8a883948134a340View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-e0b525315cc093f0fd0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-6eb8c377976b6fa47cd1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-75ca9d459a88c83adee2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-4531d1e7d918cb3881e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0600-9200000000-9d3e1ac44fb825b68474View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-e19c8390ed8f55d45a2dView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
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
DrugBank IDNot Available
HMDB IDHMDB0031246
FooDB IDFDB003275
Phenol Explorer IDNot Available
KNApSAcK IDC00050471
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkIsobutyl_acetate
Chemspider ID7747
ChEBI ID50569
PubChem Compound ID8038
Kegg Compound IDNot Available
YMDB IDYMDB00572
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.