Hydroxymethylpentylcyclohexenecarboxaldehyde

C₁₃H₂₂O₂CAS 31906-04-4210.32 g/mol

Open in Covalent MOL file

Alcohol Aldehyde Alkene

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 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 5

Hazards

Warning

H317 May cause an allergic skin reactionSensitization, Skin

Harmonised EU classification (CLP Annex VI, index 605-040-00-8[1]), via PubChem.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

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 Dihydromyrcenol53219-21-933 % similar Tetrahydrobenzaldehyde100-50-533 % similar 2,5-Dimethyl-2-hexanol3730-60-733 % similar 4-Oxo-cyclohexanecarboxaldehyde96184-81-533 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Geranyl propionate105-90-8 Linalyl propionate144-39-8 L-Menthyl acrylate4835-96-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia