tert-Butyl acetoacetate
CAS Registry Number®
1694-31-1
CAS Name
tert-Butyl acetoacetateMolecular Formula
C8H14O3Molecular Mass
158.20Cite this Page
tert-Butyl acetoacetate. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=1694-31-1 (retrieved ) (CAS RN: 1694-31-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Compound Properties
Boiling Point (1)
71.5 °C @ Press: 11 TorrMelting Point (2)
212-213 °CDensity (1)
0.9698 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(9)5-7(10)11-8(2,3)4/h5H2,1-4H3
InChIKey
InChIKey=JKUYRAMKJLMYLO-UHFFFAOYSA-N
SMILES
O(C(C)(C)C)C(CC(C)=O)=O
Canonical SMILES
O=C(OC(C)(C)C)CC(=O)C
Other Names for this Substance
- Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester
- Acetoacetic acid, tert-butyl ester
- tert-Butyl acetoacetate
- tert-Butyl 3-oxobutyrate
- 1,1-Dimethylethyl acetoacetate
