Geranylacetone

C₁₃H₂₂OCAS 3796-70-1194.32 g/mol

Open in Covalent MOL file

Alkene Ketone

Properties

Molecular formula: C₁₃H₂₂O
Molar mass: 194.32 g/mol
Exact mass: 194.1671 Da
Density: 0.8698 g/mL (at 20 °C)
Boiling point: 126–128 °C (at 10 Torr)
logP: 4.05Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 6

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation10.8% of notifiers
H335 May cause respiratory irritation10.8% of notifiers
H411 Toxic to aquatic life with long lasting effects89.2% of notifiers

Aggregated from 415 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

3796-70-1

SMILES

CC(=O)CC/C=C(C)CCC=C(C)C

InChIKey

HNZUNIKWNYHEJJ-FMIVXFBMSA-N

InChI

InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+

Weigh it out

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

Names and synonyms

9 names

5,9-Undecadien-2-one, 6,10-dimethyl-, (5E)-
5,9-Undecadien-2-one, 6,10-dimethyl-, (E)-
(5E)-6,10-Dimethyl-5,9-undecadien-2-one
trans-Geranylacetone
(E)-6,10-Dimethyl-5,9-undecadien-2-one
trans-6,10-Dimethyl-5,9-undecadien-2-one
(E)-Geranylacetone
6,10-Dimethyl-(E)-5,9-undecadien-2-one
Ethanol, 2-(acetylsulfonyl)-, 1-acetate

Work with Geranylacetone

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

6,10-Dimethyl-5,9-undecadien-2-one689-67-8

Similar compounds

Farnesylacetone1117-52-8100 % similar Teprenone6809-52-5100 % similar 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one762-29-8100 % similar Sulcatone110-93-080 % similar Squalene111-02-469 % similar Squalene7683-64-969 % similar Farnesol106-28-558 % similar Solanesol13190-97-158 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Cyclohexyl ketone119-60-8 DIHYDRO-beta-IONONE17283-81-7 Theaspirane36431-72-8 2-Isopropyladamantan-2-ol38432-77-8

Elsewhere

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