Allyl acetoacetate

C₇H₁₀O₃CAS 1118-84-9142.15 g/mol

Open in Covalent MOL file

Alkene Ester Ketone

Properties

Molecular formula: C₇H₁₀O₃
Molar mass: 142.15 g/mol
Exact mass: 142.0630 Da
Density: 1.0366 g/mL (at 25 °C)
Melting point: −85 °C
Boiling point: 196 °C
logP: 0.69Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Danger

H301 Toxic if swallowed57.5% of notifiers
H302 Harmful if swallowed42.5% of notifiers
H311 Toxic in contact with skin98.9% of notifiers
H315 Causes skin irritation98.9% of notifiers

Aggregated from 87 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P262, P264, P270, P280, P301+P316, P301+P317, P302+P352, P316, P321, P330, P332+P317, P361+P364, P362+P364, P405, P501

Identifiers

CAS number

1118-84-9

SMILES

C=CCOC(=O)CC(C)=O

InChIKey

AXLMPTNTPOWPLT-UHFFFAOYSA-N

InChI

InChI=1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3

Weigh it out

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

Names and synonyms

7 names

Butanoic acid, 3-oxo-, 2-propen-1-yl ester
Acetoacetic acid, allyl ester
Butanoic acid, 3-oxo-, 2-propenyl ester
Allyl acetylacetate
Allyl 3-oxobutanoate
NSC 24280
3-Oxo-butyric acid allyl ester

Work with Allyl acetoacetate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Allyl propionate2408-20-058 % similar Ethyl acetoacetate141-97-955 % similar 1,6-Di-2-propen-1-yl hexanedioate2998-04-155 % similar Allyl butyrate2051-78-755 % similar 2-Propen-1-yl 2-chloroacetate2916-14-553 % similar Allyl acetate591-87-752 % similar 2-Methoxyethyl 3-oxobutanoate22502-03-052 % similar Allyl hexanoate123-68-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 2-oxocyclopentanecarboxylate10472-24-9 Glycidyl methacrylate106-91-2 4-(Acetyloxy)-2-methyl-2-butenal14918-80-0 Ethyl 3-oxopent-4-enoate22418-80-0 5-Ethyl-4-hydroxy-2-methyl-3(2H)-furanone27538-09-6 Homofuraneol27538-10-9 2,2-Dimethylglutaric anhydride2938-48-9 Methyl β-oxocyclopropanepropanoate32249-35-7

Elsewhere

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