chempirical

2-Methylpentaldehyde

C6H12OCAS 123-15-9100.16 g/mol

Open in Covalent MOL file
O
Aldehyde

Properties

Molecular formula
C6H12O
Molar mass
100.16 g/mol
Exact mass
100.0888 Da
Density
0.81 g/mL
Boiling point
117 °C
Flash point
20 °C (open cup)
logP
1.62Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3

Hazards

Danger
Flammable (GHS02)Irritant (GHS07)

Aggregated from 1,548 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264, P264+P265, P273, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, P501

Identifiers

CAS number
123-15-9
SMILES
CCCC(C)C=O
InChIKey
FTZILAQGHINQQR-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3

Weigh it out

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

Names and synonyms

10 names
  • (±)-2-Methylpentanal
  • Pentanal, 2-methyl-
  • Valeraldehyde, 2-methyl-
  • 2-Methylpentanal
  • 2-Methylvaleraldehyde
  • α-Methylpentanal
  • 2-Formylpentane
  • 2-Methylvaleric aldehyde
  • NSC 49351
  • α-Methylvaleraldehyde

Work with 2-Methylpentaldehyde

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Methylundecanal110-41-868 % similar 2-Methylbutanal96-17-357 % similar (+-)-2,6-Dimethyl-5-heptenal106-72-948 % similar 2-Ethylhexanal123-05-741 % similar 2-Methylpentane107-83-539 % similar 4-Methylheptane589-53-739 % similar 2-Methyl-3-phenylpropionaldehyde5445-77-239 % similar Diethyl (1-oxopentan-2-yl)phosphonate112292-30-538 % similar

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

Same formula

Methyl isobutyl ketone108-10-1 Cyclohexanol108-93-0 Isobutyl vinyl ether109-53-5 Butyl vinyl ether111-34-2 2-Butyloxirane1436-34-6 1-Methylcyclopentanol1462-03-9 3-Propoxy-1-propene1471-03-0 3,3-Dimethylbutanal2987-16-8

Elsewhere

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