3-Methyl-4-octanone
Basic information
- CAS
20754-04-5- Standard SMILES
CCCCC(=O)C(C)CC- InChIKey
NXTOCVYXABBSGX-UHFFFAOYSA-N- Molecular formula
- C9H18O
- Average molar mass
- 142.24 g/mol
- Monoisotopic mass
- 142.13576519
Names & identifiers
- Preferred name
- 3-Methyl-4-octanone
- IUPAC
- 3-methyloctan-4-one
- English name
- 3-Methyl-4-octanone
- Molecular formula
- C9H18O
- Molecular weight
- 142.24
Names & synonyms
3-Methyl-4-octanone20754-04-5RefChem:94778NXTOCVYXABBSGX-UHFFFAOYSA-N3-methyloctan-4-oneSCHEMBL106298DTXSID701315570AKOS013027198DB-0453594-Octanone, 3-methyl-
Database identifiers
- CAS
20754-04-5- PubChem CID
- 4075149
- DTXSID
DTXSID701315570- Nikkaji
- J940.226H
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 96.9
Experimental & physicochemical properties
SolventsSolvents -> Ketones (<C12)
Physical DescriptionLiquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -18.52 °C · -18.52°C (estimate)
- Boiling point
- 173.85 °C · 173.85°C
- Density
- 0.829 · 0.8290
- refractive index
- 1.42 · 1.4200
- LogP
- 2.859 · 2.859 (est)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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