chempirical

β-Cyclocitral

C10H16OCAS 432-25-7152.24 g/mol

Open in Covalent MOL file
O
AldehydeAlkene

Properties

Molecular formula
C10H16O
Molar mass
152.24 g/mol
Exact mass
152.1201 Da
Density
0.952 g/mL (at 15 °C)
Boiling point
90–92 °C (at 10 Torr)
logP
2.71Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
432-25-7
SMILES
CC1=C(C=O)C(C)(C)CCC1
InChIKey
MOQGCGNUWBPGTQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3

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Names and synonyms

5 names
  • 1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-
  • 2,6,6-Trimethyl-1-cyclohexene-1-carboxaldehyde
  • 1-Formyl-2,6,6-trimethyl-1-cyclohexene
  • 2,6,6-Trimethyl-1-cyclohexenecarboxaldehyde
  • 2,6,6-Trimethylcyclohexene-1-carbaldehyde

Work with β-Cyclocitral

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

4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one14901-07-660 % similar β-Ionone79-77-660 % similar β-Apo-8-carotenal472-66-254 % similar Retinal116-31-452 % similar β-Carotene7235-40-751 % similar 3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadien-3-ol5208-93-548 % similar (2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one23726-92-346 % similar Dihydro-β-ionone17283-81-746 % similar

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

Same formula

α-Pinene oxide1686-14-2 (-)-Perillyl alcohol18457-55-1 (-)-Myrtenol19894-97-4 (-)-cis-Carveol2102-59-2 (±)-Camphor21368-68-3 (1S,4R)-1-Methyl-4-(1-methylethenyl)-2-cyclohexen-1-ol22972-51-6 2,4-Decadienal2363-88-4 (E,E)-2,4-Decadienal25152-84-5

Elsewhere

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