Methylionone

C₁₄H₂₂OCAS 1335-46-2206.33 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 3
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H315 Causes skin irritation85.5% of notifiers
H319 Causes serious eye irritation86.3% of notifiers
H411 Toxic to aquatic life with long lasting effects> 99.9% of notifiers

Aggregated from 1,947 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, P501

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+

Weigh it out

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 Ionone8013-90-968 % 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 Octylphenol27193-28-8 (+-)-Cashmeran33704-61-9

Elsewhere

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