Ethyl pivaloylacetate

C9H16O3CAS 17094-34-7172.22 g/mol

Open in Covalent MOL file
OOO
EsterKetone

Properties

Molecular formula
C9H16O3
Molar mass
172.22 g/mol
Exact mass
172.1099 Da
Boiling point
83 °C (at 15 Torr)
logP
1.55Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, P501

Identifiers

CAS number
17094-34-7
SMILES
CCOC(=O)CC(=O)C(C)(C)C
InChIKey
VUYNTIDSHCJIKF-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • Pentanoic acid, 4,4-dimethyl-3-oxo-, ethyl ester
  • Valeric acid, 4,4-dimethyl-3-oxo-, ethyl ester
  • Ethyl 4,4-dimethyl-3-oxopentanoate
  • Ethyl (2,2-dimethylpropionyl)acetate
  • Ethyl 3-oxo-4,4-dimethylpentanoate
  • Ethyl 4,4-dimethyl-3-oxovalerate
  • 4,4-Dimethyl-3-oxopentanoic acid ethyl ester
  • 4,4-Dimethyl-3-oxovaleric acid ethyl ester
  • Ethyl pivaloylacetoacetate

Work with Ethyl pivaloylacetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 4,4,4-trifluoroacetoacetate372-31-667 % similar Diethyl malonate105-53-364 % similar Ethyl 4,4,5,5,5-Pentafluoro-3-oxovalerate663-35-461 % similar Methyl 4,4-dimethyl-3-oxopentanoate55107-14-759 % similar 1-(1,1-Dimethylethyl) 3-ethyl propanedioate32864-38-358 % similar Diethyl 1,3-acetonedicarboxylate105-50-057 % similar Ethyl heptafluorobutyrylacetate336-62-956 % similar Ethyl acetoacetate141-97-953 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl tetrahydropyran-4-ylacetate103260-44-2 (1R,4R)-Methyl 4-(hydroxymethyl)cyclohexanecarboxylate110928-44-4 Ethyl α-isopropylacetoacetate1522-46-9 Ethyl 4-hydroxycyclohexanecarboxylate17159-80-7 Butyl levulinate2052-15-5 trans-Ethyl 4-hydroxycyclohexanecarboxylate3618-04-0 (Z)-4-[(Tetrahydro-2H-pyran-2-yl)oxy]-2-buten-1-ol57323-06-5 (Z)-3-Hexenyl lactate61931-81-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook