Isobutyl ketone

C₉H₁₈OCAS 108-83-8142.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₈O
Molar mass: 142.24 g/mol
Exact mass: 142.1358 Da
Density: 0.8062 g/mL (at 20 °C)
Melting point: −41.5 °C
Boiling point: 168 °C
Flash point: 48.9 °C (closed cup)
Water solubility: 500 mg/L
logP: 2.65Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4

Hazards

Warning

H226 Flammable liquid and vaporFlammable liquids
H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation

Harmonised EU classification (CLP Annex VI, index 606-005-00-X), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P319, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

108-83-8

SMILES

CC(C)CC(=O)CC(C)C

InChIKey

PTTPXKJBFFKCEK-UHFFFAOYSA-N

InChI

InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3

Weigh it out

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

Names and synonyms

9 names

4-Heptanone, 2,6-dimethyl-
2,6-Dimethyl-4-heptanone
DIBK
Diisobutyl ketone
s-Diisopropylacetone
Isovalerone
DIBC
NSC 15136
NSC 406913

Work with Isobutyl ketone

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

2,8-Dimethylnonane-4,6-dione7307-08-678 % similar 2,6,8-Trimethyl-4-nonanone123-18-268 % similar 6-Methyl-2,4-heptanedione3002-23-161 % similar 2,2,7-Trimethyl-3,5-octanedione69725-37-756 % similar Methyl isobutyl ketone108-10-152 % similar 1,1,1-Trifluoro-6-methyl-2,4-heptanedione461-92-752 % similar 4-Methyl-1-phenyl-2-pentanone5349-62-252 % similar Isovaleryl chloride108-12-350 % similar

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

Same formula

(Z)-3-Nonen-1-ol10340-23-5 3,3,5-Trimethylcyclohexanol116-02-9 Nonanal124-19-6 1-Nonen-3-ol21964-44-3 trans-2-Nonen-1-ol31502-14-4 4,6-Dimethylhept-1-en-4-ol32189-75-6 cis-6-Nonen-1-ol35854-86-5 4-Nonanone4485-09-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook