2-Methyl-3-hexanone
Basic information
- CAS
7379-12-6- Standard SMILES
CCCC(=O)C(C)C- InChIKey
HIGGFWFRAWSMBR-UHFFFAOYSA-N- Molecular formula
- C7H14O
- Average molar mass
- 114.19 g/mol
- Monoisotopic mass
- 114.10446507
Overview
2-Methyl-3-hexanone is a ketone.
Names & identifiers
- Preferred name
- 2-Methyl-3-hexanone
- IUPAC
- 2-methylhexan-3-one
- English name
- 2-Methyl-3-hexanone
- Molecular formula
- C7H14O
- Molecular weight
- 114.19
Names & synonyms
2-METHYL-3-HEXANONE7379-12-62-Methylhexan-3-one3-Hexanone, 2-methyl-BRN 1699041EINECS 230-940-9AI3-28328DTXSID40733804-01-00-03328 (Beilstein Handbook Reference)2Methylhexan3one3Hexanone, 2methylIsopropylnpropyl ketone
Show more names
0/6/79Methylhexanone2-methyl-3-hexanon3-Hexanone,2-methyl-2-Methyl-3-hexanone>ISOPROPYL-PROPYL KETONE
RefChem:475370DTXCID5047588230-940-9Isopropyl propyl ketoneMFCD000093992-methyl-hexan-3-onePropyl isopropyl ketoneSCHEMBL103348
Database identifiers
- CAS
7379-12-6- PubChem CID
- 23847
- DTXSID
DTXSID4073380- ChEBI
CHEBI:88411- EC Number
- 230-940-9
- Nikkaji
- J36.967E
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 74.5
Experimental & physicochemical properties
SolventsSolvents -> Ketones (<C12)
SpringerMaterials PropertiesBoiling point
Physical DescriptionLiquid; [MP Biomedicals MSDS]
Physicochemical properties
- Melting point
- -46.2 °C · -46.2°C (estimate)
- Boiling point
- 131 · 131-132 °C(lit.)
- Density
- 0.825 g/mL · 0.825 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.406(lit.)
- Flash point
- 75 °F · 75 °F
- form
- clear liquid
- color
- Colorless to Almost colorless
- Henry's Law Constant
- 4.9 · 4.9×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- LogP
- 1.84 · 1.840 (est)
- CAS DataBase Reference
- 7379 · 7379-12-6(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazards SummaryA mild skin and eye irritant; [RTECS] May cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- wgk
- 3
- rtecs
- MP3900000
- ridadr
- UN 1224 3/PG 3
- hs_code
- 2914199090
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16-29-33
- hazard_class
- 3.2
- packing_group
- III
- Hazard statements
- H320-H226
Chemistry & industry
Additional notes
DefinitionChEBI: 2-Methyl-3-hexanone is a ketone.
Related reactions
1 records
Compound notes
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