3-Methyl-2-butenal

C₅H₈OCAS 107-86-884.12 g/mol

Open in Covalent MOL file

Aldehyde Alkene

Properties

Molecular formula: C₅H₈O
Molar mass: 84.12 g/mol
Exact mass: 84.0575 Da
Density: 0.9 g/mL
Melting point: −20 °C
Boiling point: 136 °C
Flash point: 37 °C
Water solubility: 110 g/L (20 °C)
logP: 1.15Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage99.7% of notifiers
H317 May cause an allergic skin reaction> 99.9% of notifiers
H318 Causes serious eye damage89.1% of notifiers
H331 Toxic if inhaled> 99.9% of notifiers

Aggregated from 1,699 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

107-86-8

SMILES

CC(C)=CC=O

InChIKey

SEPQTYODOKLVSB-UHFFFAOYSA-N

InChI

InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3

Weigh it out

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

Names and synonyms

16 names · show all

2-Butenal, 3-methyl-
Crotonaldehyde, 3-methyl-
Senecialdehyde
β,β-Dimethylacrolein
2-Methyl-2-buten-4-al
Senecioaldehyde
3-Methyl-2-buten-1-al
3-Methylcrotonaldehyde
3,3-Dimethylacrolein
β-Methylcrotonaldehyde
Prenal
β,β-Dimethylacrylic aldehyde
NSC 149164
3-Methyl-2-butenaldehyde
3,3-Dimethylacrylaldehyde
Prenylaldehyde

Work with 3-Methyl-2-butenal

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

2,5-Dimethyl-2,4-hexadiene764-13-653 % similar Citral5392-40-546 % similar 4-Methyl-1,3-pentadiene926-56-740 % similar 6-Methylhepta-3,5-dien-2-one1604-28-038 % similar Glyoxal107-22-233 % similar Phorone504-20-133 % similar Mesityl oxide141-79-732 % similar Methacrolein78-85-332 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Pentyn-1-ol10229-10-4 3,4-Dihydropyran110-87-2 2-Methylbut-3-yn-2-ol115-19-5 Cyclopentanone120-92-3 3-Cyclopenten-1-ol14320-38-8 (E)-2-Pentenal1576-87-0 1-Penten-3-one1629-58-9 4-Pentenal2100-17-6

Elsewhere

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