3,3-Dimethylbutanal

C6H12OCAS 2987-16-8100.16 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
0.8184 g/mL (at 25 °C)
Boiling point
98.5–99.5 °C
logP
1.62Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Danger
Flammable (GHS02)Irritant (GHS07)

Aggregated from 55 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number
2987-16-8
SMILES
CC(C)(C)CC=O
InChIKey
LTNUSYNQZJZUSY-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3

Weigh it out

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

Names and synonyms

6 names
  • Butanal, 3,3-dimethyl-
  • Butyraldehyde, 3,3-dimethyl-
  • 3,3-Dimethylbutyraldehyde
  • tert-Butylacetaldehyde
  • 3-Methyl-isovaleraldehyde
  • 2-tert-Butylacetaldehyde

Work with 3,3-Dimethylbutanal

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

3,3,3-Trifluoropropanal460-40-243 % similar 4,4-Dimethyl-1-pentene762-62-943 % similar 3,5,5-Trimethylhexanal5435-64-342 % similar Propionaldehyde123-38-635 % similar 2,2,4,4-Tetramethylpentane1070-87-733 % similar Succinaldehyde638-37-933 % similar Butyraldehyde123-72-832 % similar 2-((tert-Butyldimethylsilyl)oxy)acetaldehyde102191-92-431 % 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-Methylpentaldehyde123-15-9 2-Butyloxirane1436-34-6 1-Methylcyclopentanol1462-03-9 3-Propoxy-1-propene1471-03-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook