Isovaleraldehyde

C₅H₁₀OCAS 590-86-386.13 g/mol

Open in Covalent MOL file

Aldehyde

Properties

Molecular formula: C₅H₁₀O
Molar mass: 86.13 g/mol
Exact mass: 86.0732 Da
Density: 0.7977 g/mL (at 20 °C)
Melting point: −51 °C
Boiling point: 92.5 °C
Flash point: -3 °C (closed cup)
Water solubility: 1.4 g/L (20 °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 reaction84.9% of notifiers
H319 Causes serious eye irritation> 99.9% of notifiers
H335 May cause respiratory irritation85.5% of notifiers
H411 Toxic to aquatic life with long lasting effects83.6% of notifiers

Aggregated from 1,824 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

590-86-3

SMILES

CC(C)CC=O

InChIKey

YGHRJJRRZDOVPD-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

12 names

Butanal, 3-methyl-
Butyraldehyde, 3-methyl-
3-Methylbutanal
Isopentanal
Isovaleral
Isovaleric aldehyde
β-Methylbutanal
3-Methylbutyraldehyde
Isoamylaldehyde
iso-Valeraldehyde
3-Methyl-1-butanal
NSC 404119

Work with Isovaleraldehyde

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-Methylpentanedial6280-15-558 % similar 3-Hydroxybutanal107-89-150 % similar 3-(Methylthio)butanal16630-52-746 % similar 12-Methyltridecanal75853-49-544 % similar 4-Methyl-1-pentene691-37-243 % similar 3,5,5-Trimethylhexanal5435-64-342 % similar 2-Isopropyl-5-methyl-2-hexenal35158-25-941 % similar Aldehydo-D-digitoxose527-52-639 % 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

PubChem CAS Common Chemistry NIST WebBook Wikipedia