6-Methyl-2,4-heptanedione

C₈H₁₄O₂CAS 3002-23-1142.20 g/mol

Open in Covalent MOL file

Ketone

Properties

Molecular formula: C₈H₁₄O₂
Molar mass: 142.20 g/mol
Exact mass: 142.0994 Da
Density: 0.9203 g/mL (at 20 °C)
Boiling point: 97–100 °C (at 50 Torr)
logP: 1.58Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Hazards

Warning

H226 Flammable liquid and vapor93.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation95.9% of notifiers

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

3002-23-1

SMILES

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

InChIKey

IGMOYJSFRIASIE-UHFFFAOYSA-N

InChI

InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3

Weigh it out

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

Names and synonyms

7 names

2,4-Heptanedione, 6-methyl-
Isovalerylacetone
2-Methyl-4,6-heptanedione
NSC 42238
NSC 42240
NSC 46469
NSC 94

Work with 6-Methyl-2,4-heptanedione

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,8-Dimethylnonane-4,6-dione7307-08-670 % similar Methyl isobutyl ketone108-10-163 % similar Isobutyl ketone108-83-861 % similar 2,2,7-Trimethyl-3,5-octanedione69725-37-753 % similar 2,4-Hexanedione3002-24-252 % similar 1,1,1-Trifluoro-6-methyl-2,4-heptanedione461-92-750 % similar Acetylacetone123-54-648 % similar Isobutyl acetoacetate7779-75-147 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

γ-Octalactone104-50-7 1-Methylcyclohexanecarboxylic acid1123-25-7 1-Acetylcyclohexanol1123-27-9 trans-4-Methylcyclohexanecarboxylic acid13064-83-0 tert-Butyl 3-butenoate14036-55-6 Cypionic acid140-77-2 2,5-Dimethyl-3-hexyne-2,5-diol142-30-3 Cycloheptanecarboxylic acid1460-16-8

Elsewhere

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