Triplal

C9H14OCAS 68039-49-6138.21 g/mol

Open in Covalent MOL file
O
AldehydeAlkene

Properties

Molecular formula
C9H14O
Molar mass
138.21 g/mol
Exact mass
138.1045 Da
Melting point
85–90 °C
Boiling point
113–115 °C (at 31 Torr)
logP
2.18Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Harmonised EU classification (CLP Annex VI, index 605-043-00-4[1]), via PubChem.

Precautionary statements

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

Identifiers

CAS number
68039-49-6
SMILES
CC1=CC(C)C(C=O)CC1
InChIKey
MZZRKEIUNOYYDF-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O/c1-7-3-4-9(6-10)8(2)5-7/h5-6,8-9H,3-4H2,1-2H3

Weigh it out

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

Names and synonyms

14 names · show all
  • 3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl-
  • 2,4-Dimethyl-3-cyclohexene-1-carboxaldehyde
  • 2,4-Dimethyl-3-cyclohexenecarboxaldehyde
  • Tripral
  • 2,4-Dimethyl-3-cyclohexenylcarbaldehyde
  • Cyclal C
  • Tricyclal
  • Ligustral
  • Zestover
  • (Z)-Vertocitral C
  • Nvzhenquan
  • 2,4-Dimethylcyclohex-3-ene-1-carbaldehyde
  • 2,4-Dimethyl-cyclohex-3-enecarbaldehyde
  • 2,4-Dimethyl-3-cyclohexene carboxaldehyde

Work with Triplal

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

Isocyclocitral1335-66-645 % similar 3a,4,5,7a-Tetrahydro-6-methyl-1,3-isobenzofurandione19438-64-335 % similar (+-)-2,6-Dimethyl-5-heptenal106-72-932 % similar (1S,2E,4S,6R,7E,11E)-2,7,11-Cembratriene-4,6-diol57605-80-831 % similar 2,3-Dimethylpentanal32749-94-331 % similar Dihydroartemisinic acid85031-59-031 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Hydroxy-6,6-dimethyl-2-heptene-4-yne114311-70-5 2-Pentylfuran3777-69-3 Phorone504-20-1 2,3,4,5-Tetramethyl-2-cyclopentenone54458-61-6 Trans,cis-2,6-Nonadienal557-48-2 2,4-Nonadienal5910-87-2 Nona-2,4-dienal6750-03-4 1-(1-Propynyl)cyclohexanol697-37-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook