1-Acetyladamantane

C12H18OCAS 1660-04-4178.27 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C12H18O
Molar mass
178.27 g/mol
Exact mass
178.1358 Da
Melting point
184–186 °C
logP
2.79Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1660-04-4
SMILES
CC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey
DACIGVIOAFXPHW-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 2.17 (s, 3H), 1.63 (d, J = 7.0 Hz, 6H), 1.43 (m, J = 7.0 Hz, 3H), 1.43 (m, J = 7.0 Hz, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 213.5, 62.9, 41.9, 40.9, 37.9, 23.0.
[M + H]+
[M + H]+ Calcd for C12H19O 179.1430
[M + Na]+
[M + Na]+ Calcd for C12H18NaO 201.1250
[M − H]−
[M − H]− Calcd for C12H17O 177.1285
Elemental analysis
Anal. Calcd for C12H18O: C, 80.85; H, 10.18.

Weigh it out

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

Names and synonyms

12 names
  • Ethanone, 1-tricyclo[3.3.1.13,7]dec-1-yl-
  • Ketone, 1-adamantyl methyl
  • 1-Tricyclo[3.3.1.13,7]dec-1-ylethanone
  • 1-Adamantyl methyl ketone
  • Methyl 1-adamantyl ketone
  • Adamantyl methyl ketone
  • 1-(1-Adamantyl)ethanone
  • Methyl adamantyl ketone
  • 1-(Adamantan-1-yl)ethanone
  • 1-(Adamantan-1-yl)ethan-1-one
  • 1-(1-Adamantyl)ethan-1-one
  • Methyl tricyclo(3.3.1.13,7)dec-1-yl ketone

Work with 1-Acetyladamantane

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

Adamantane-1-carboxylic acid methyl ester711-01-348 % similar 1-Adamantanecarbonyl chloride2094-72-648 % similar Tricyclo[3.3.1.13,7]decane-1-carboxamide5511-18-248 % similar 1-Adamantanecarboxylic acid828-51-348 % similar Ethyl 1-adamantanecarboxylate2094-73-745 % similar Adamantyl bromomethyl ketone5122-82-745 % similar 1-Acetamidoadamantane880-52-443 % similar 1,3-Adamantanedicarbonyl chloride29713-15-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

α-Ethyl-α-methylbenzenepropanol10415-87-9 Benzyl isopentyl ether122-73-6 Amylmetacresol1300-94-3 Cyclohexenylcyclohexanone1502-22-3 2,4-Dimethyl-6-tert-butylphenol1879-09-0 Propofol2078-54-8 6-Phenyl-1-hexanol2430-16-2 2,3,4,5,6,6-Hexamethylcyclohexa-2,4-dien-1-one3854-96-4

Elsewhere

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