Isobutyl acetoacetate
CAS Registry Number®
7779-75-1
CAS Name
Isobutyl acetoacetateMolecular Formula
C8H14O3Molecular Mass
158.20Cite this Page
Isobutyl acetoacetate. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=7779-75-1 (retrieved ) (CAS RN: 7779-75-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Compound Properties
Boiling Point (1)
84.5 °C @ Press: 11 TorrMelting Point (2)
177-179 °CDensity (1)
0.9697 g/cm³ @ Temp: 25 °C
Source(s)
- (1) Fisher, Norman; Journal of the American Chemical Society, (1934), 56, 1766-9, CAplus
- (2) Aki, Esin; QSAR and Molecular Modelling in Rational Design of Bioactive Molecules, Proceedings of the European Symposium on Structure-Activity Relationships (QSAR) and Molecular Modelling, 15th, Istanbul, Turkey, Sept. 5-10, 2004, (2006), 164-165, CAplus
Other Names and Identifiers
InChI
InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
InChIKey
InChIKey=ZYXNLVMBIHVDRH-UHFFFAOYSA-N
SMILES
C(OCC(C)C)(CC(C)=O)=O
Canonical SMILES
O=C(OCC(C)C)CC(=O)C
Other Names for this Substance
- Butanoic acid, 3-oxo-, 2-methylpropyl ester
- Acetoacetic acid, isobutyl ester
- Isobutyl acetoacetate
- 2-Methylpropyl 3-oxobutanoate
- Isobutyl 3-oxobutanoate
