chempirical

Methylionone

C14H22OCAS 1335-46-2206.33 g/mol

Open in Covalent MOL file
O
AlkeneKetone

Properties

Molecular formula
C14H22O
Molar mass
206.33 g/mol
Exact mass
206.1671 Da
Boiling point
125–128 °C (at 8 Torr)
logP
3.90Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
1335-46-2
SMILES
CCC(=O)/C=C/C1C(=CCCC1(C)C)C
InChIKey
VPKMGDRERYMTJX-CMDGGOBGSA-N
InChI
InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+

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

Names and synonyms

2 names
  • Ionone, methyl-
  • 6-Methylionone

Work with Methylionone

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

Allyl-α-ionone79-78-768 % similar Ionone127-41-368 % similar α-Damascone43052-87-546 % similar α-Carotene7488-99-543 % similar 4-Hexen-3-one2497-21-436 % similar Linalyl propionate144-39-831 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

8-Phenyl-1-octanol10472-97-6 3,5-Di-tert-butylphenol1138-52-9 Alpha-isomethyl ionone127-51-5 2,6-Di-tert-butylphenol128-39-2 4-tert-Octylphenol140-66-9 4-N-Octylphenol1806-26-4 Cashmeran33704-61-9 Methyl-γ-ionone7388-22-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook