2-Methylbutanal

C₅H₁₀OCAS 96-17-386.13 g/mol

Open in Covalent MOL file

Aldehyde

Properties

Molecular formula: C₅H₁₀O
Molar mass: 86.13 g/mol
Exact mass: 86.0732 Da
Density: 0.8131 g/mL (at 20 °C)
Melting point: 91 °C
Boiling point: 92–93 °C
logP: 1.23Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Danger

H225 Highly Flammable liquid and vapor> 99.9% of notifiers
H317 May cause an allergic skin reaction84.3% of notifiers
H319 Causes serious eye irritation> 99.9% of notifiers
H335 May cause respiratory irritation84.5% of notifiers
H411 Toxic to aquatic life with long lasting effects84.2% of notifiers

Aggregated from 1,820 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P272, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P333+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

96-17-3

SMILES

CCC(C)C=O

InChIKey

BYGQBDHUGHBGMD-UHFFFAOYSA-N

InChI

InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3

Weigh it out

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

Names and synonyms

15 names · show all

Butanal, 2-methyl-
Butyraldehyde, 2-methyl-
Butyraldehyde, α-methyl-
α-Methylbutanal
α-Methylbutyraldehyde
2-Methylbutyraldehyde
2-Methylbutyric aldehyde
α-Methylbutyric aldehyde
2-Formylbutane
α-Methyl-n-butanal
2-Ethylpropanal
(RS)-2-Methylbutanal
(±)-2-Methylbutanal
NSC 77077
(±)-2-Methylbutyraldehyde

Work with 2-Methylbutanal

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-Methylpentaldehyde123-15-957 % similar 2-Ethylbutanal97-96-152 % similar 2-Methylundecanal110-41-848 % similar 2,3-Dimethylpentanal32749-94-348 % similar 3-Methyl-1-pentene760-20-348 % similar 3-Mercapto-2-methylpentanal227456-28-244 % similar (+-)-2,6-Dimethyl-5-heptenal106-72-941 % similar 2-Methyl-3-phenylpropionaldehyde5445-77-241 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Pentanone107-87-9 Pentanal110-62-3 2-Methyl-3-buten-2-ol115-18-4 Tetrahydropyran142-68-7 (+-)-3-Penten-2-ol1569-50-2 cis-2-Penten-1-ol1576-95-0 2-Cyclopropylethanol2566-44-1 1-Methylcyclopropanemethanol2746-14-7

Elsewhere

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