5-Methyl-3-heptanone

C₈H₁₆OCAS 541-85-5128.21 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₆O
Molar mass: 128.21 g/mol
Exact mass: 128.1201 Da
Density: 0.82 g/mL
Melting point: −56.7 °C
Boiling point: 157–162 °C
Flash point: 43 °C (closed cup)
Water solubility: 3 g/L (20 °C)
logP: 2.40Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4

Hazards

Warning

H226 Flammable liquid and vaporFlammable liquids
H319 Causes serious eye irritationSerious eye damage/eye irritation
H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation

Harmonised EU classification (CLP Annex VI, index 606-020-00-1), via PubChem.

Precautionary statements

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

Identifiers

CAS number

541-85-5

SMILES

CCC(=O)CC(C)CC

InChIKey

PSBKJPTZCVYXSD-UHFFFAOYSA-N

InChI

InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3

Weigh it out

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

Names and synonyms

6 names

3-Heptanone, 5-methyl-
3-Methyl-5-heptanone
Ethyl 2-methylbutyl ketone
2-Methylbutyl ethyl ketone
(±)-5-Methyl-3-heptanone
NSC 100734

Work with 5-Methyl-3-heptanone

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-Methylpentanoic acid105-43-152 % similar (S)-3-Methyl-pentanoic acid1730-92-352 % similar 5-Methylcyclohexane-1,3-dione4341-24-650 % similar 3-Pentanone96-22-048 % similar Ethyl 3-methylpentanoate5870-68-847 % similar 3-Methylcyclopentanone1757-42-246 % similar 3,6-Octanedione2955-65-944 % similar 3,5-Heptanedione7424-54-644 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Octanone106-68-3 2-Octanone111-13-7 1-Cyclohexylethanol1193-81-3 2-Ethylhexanal123-05-7 Octanal124-13-0 2-Methyl-3-heptanone13019-20-0 2,2,5,5-Tetramethyltetrahydrofuran15045-43-9 (E)-2-Octen-1-ol18409-17-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook