4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one

C₁₃H₂₀OCAS 14901-07-6192.30 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₂₀O
Molar mass: 192.30 g/mol
Exact mass: 192.1514 Da
Density: 0.9462 g/mL
Melting point: below 25 °C
Boiling point: 127 °C
Flash point: 113 °C (closed cup)
Water solubility: miscible
logP: 3.66Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Warning

H400 Very toxic to aquatic life17.2% of notifiers
H411 Toxic to aquatic life with long lasting effects98.3% of notifiers

Aggregated from 2,592 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

Identifiers

CAS number

14901-07-6

SMILES

CC(=O)C=CC1=C(C)CCCC1(C)C

InChIKey

PSQYTAPXSHCGMF-UHFFFAOYSA-N

InChI

InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3

Weigh it out

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

Names and synonyms

4 names

NSC 402758
NSC 46137
3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one

Work with 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one

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 Boiling point under vacuumAt any pressure, from its normal boiling point 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.

β-Ionone79-77-6Defined stereoisomer

Similar compounds

Beta-Cyclocitral432-25-760 % similar Beta-carotene7235-40-757 % similar Retinal116-31-455 % similar Retinoic acid302-79-452 % similar Isotretinoin4759-48-252 % similar 9-cis-Retinoic acid5300-03-852 % similar 3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadien-3-ol5208-93-550 % similar Retinyl acetate127-47-949 % similar

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

Same formula

Ionone127-41-3 Pseudoionone141-10-6 4-N-Heptylphenol1987-50-4 (2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one23726-92-3 Myrac aldehyde37677-14-8 α-Damascone43052-87-5 2-Heptylphenol5284-22-0 δ-Damascone57378-68-4

Elsewhere

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