tert-Butyl propiolate

C7H10O2CAS 13831-03-3126.15 g/mol

Open in Covalent MOL file
OO
AlkyneEster

Properties

Molecular formula
C7H10O2
Molar mass
126.15 g/mol
Exact mass
126.0681 Da
logP
0.96Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number
13831-03-3
SMILES
CC(C)(C)OC(=O)C#C
InChIKey
XGTPDIIFEPTULX-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O2/c1-5-6(8)9-7(2,3)4/h1H,2-4H3

Weigh it out

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

Work with tert-Butyl propiolate

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

Methyl propiolate922-67-850 % similar Ethyl propiolate623-47-245 % similar Ethyl propiolate823-47-245 % similar tert-Butyl N-(prop-2-yn-1-yl)carbamate92136-39-541 % similar Di-tert-butyl dicarbonate24424-99-541 % similar tert-Butyl acetate540-88-541 % similar tert-Butyl trimethylacetate16474-43-439 % similar 1,3-Bis(1,1-dimethylethyl) propanedioate541-16-239 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Methyl-1,3-cyclohexanedione1193-55-1 Cycloheptane-1,3-dione1194-18-9 3,4-Dimethyl 1,2-cyclopentandione13494-06-9 3,5-Dimethyl-1,2-cyclopentanedione13494-07-0 Methyl 2,4-hexadienoate1515-80-6 Methyl 3-methylenecyclobutanecarboxylate15963-40-3 2-Acetylcyclopentanone1670-46-8 2-Propen-1-yl 2-butenoate20474-93-5

Elsewhere

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