chempirical

Hydroxymethylpentylcyclohexenecarboxaldehyde

C13H22O2CAS 31906-04-4210.32 g/mol

Open in Covalent MOL file
HOO
AlcoholAldehydeAlkene

Properties

Molecular formula
C13H22O2
Molar mass
210.32 g/mol
Exact mass
210.1620 Da
Density
0.99 g/mL
Boiling point
120 °C (at 1 Torr)
logP
2.85Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
5

Identifiers

CAS number
31906-04-4
SMILES
CC(C)(O)CCCC1=CCC(C=O)CC1
InChIKey
ORMHZBNNECIKOH-UHFFFAOYSA-N
InChI
InChI=1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3

Weigh it out

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

Names and synonyms

6 names
  • 3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)-
  • 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde
  • 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexenecarboxaldehyde
  • 4-(4-Methyl-4-hydroxyamyl)cyclohex-3-ene carboxaldehyde
  • Liral
  • Landolal

Work with Hydroxymethylpentylcyclohexenecarboxaldehyde

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

Myrac aldehyde37677-14-852 % similar Hydroxycitronellal107-75-541 % similar 2,6-Dimethyl-2-heptanol13254-34-735 % similar 2,6-Dimethyl-7-octen-2-ol18479-58-833 % similar 2,5-Dimethyl-2-hexanol3730-60-733 % similar 2,5-Dimethyl-2,5-hexanediol110-03-231 % similar Calcifediol19356-17-331 % similar (-)-Perillyl alcohol18457-55-131 % similar

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

Same formula

Geranyl propionate105-90-8 Linalyl propionate144-39-8

Elsewhere

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