2-(4-Chlorophenyl)-4,4-dimethyl-cyclohexene-1-carbaldehyde

C₁₅H₁₇ClOCAS 1228837-05-5248.75 g/mol

Open in Covalent MOL file

Aldehyde Alkene Aryl halide

Properties

Molecular formula: C₁₅H₁₇ClO
Molar mass: 248.75 g/mol
Exact mass: 248.0968 Da
logP: 4.50Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

1228837-05-5

SMILES

CC1(C)CCC(C=O)=C(c2ccc(Cl)cc2)C1

InChIKey

OOUSVDAPSBFSBR-UHFFFAOYSA-N

InChI

InChI=1S/C15H17ClO/c1-15(2)8-7-12(10-17)14(9-15)11-3-5-13(16)6-4-11/h3-6,10H,7-9H2,1-2H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.55 (s, 1H), 7.40 (m, J = 7.7 Hz, 2H), 7.36 (m, J = 7.7 Hz, 2H), 2.34 (s, 2H), 2.24 (t, J = 7.0 Hz, 2H), 1.61 (t, J = 7.0 Hz, 2H), 0.86 (s, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 193.0, 149.0, 135.5, 134.1, 128.6, 127.1, 125.9, 47.3, 37.9, 33.9, 27.4, 22.3.

[M + H]+

[M + H]+ Calcd for C15H18ClO 249.1041

[M + Na]+

[M + Na]+ Calcd for C15H17ClNaO 271.0860

[M − H]−

[M − H]− Calcd for C15H16ClO 247.0895

Elemental analysis

Anal. Calcd for C15H17ClO: C, 72.43; H, 6.89.

Weigh it out

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

Names and synonyms

5 names

2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexene-1-carboxaldehyde
1-Cyclohexene-1-carboxaldehyde, 2-(4-chlorophenyl)-4,4-dimethyl-
2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-ene-1-carboxaldehyde
2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-enecarboxaldehyde
4′-Chloro-5,5-dimethyl-3,4,5,6-tetrahydro[1,1′-biphenyl]-2-carboxaldehyde

Work with 2-(4-Chlorophenyl)-4,4-dimethyl-cyclohexene-1-carbaldehyde

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

1-((2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazine1228780-72-050 % similar 1-((4'-Chloro-5,5-dimethyl-3,4,5,6-tetrahydro-(1,1'-biphenyl)-2-yl)methyl)piperazine dihydrochloride1628047-87-947 % similar 2-Chloro-4,4-dimethylcyclopent-1-enecarbaldehyde1346672-63-636 % similar 1-(4-Chlorophenyl)-1-butanone4981-63-935 % similar 1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone66346-01-834 % similar 1-(4-Chlorophenyl)-1-pentanone25017-08-733 % similar 4′-Chloropropiophenone6285-05-833 % similar 3,4′-Dichloropropiophenone3946-29-033 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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