Basic information
- CAS
7493-58-5- Standard SMILES
CC(=O)C(=O)C(C)C- InChIKey
JENYBWHRLYZSSZ-UHFFFAOYSA-N- Molecular formula
- C6H10O2
- Average molar mass
- 114.14 g/mol
- Monoisotopic mass
- 114.06807956
Overview
4-Methyl-2,3-pentanedione is an alpha-diketone.
Names & identifiers
- Preferred name
- Acetyl isobutyryl
- IUPAC
- 4-methylpentane-2,3-dione
- English name
- 4-METHYL-2,3-PENTANEDIONE
- Molecular formula
- C6H10O2
- Molecular weight
- 114.14
Names & synonyms
Acetyl isobutyryl4-Methylpentane-2,3-dione7493-58-54-METHYL-2,3-PENTANEDIONE2,3-Pentanedione, 4-methyl-FEMA No. 2730acetylisobutyrylUNII-K372XXT72SIsopropylmethylglyoxalK372XXT72SFEMA 2730EINECS 231-328-4
Show more names
Nsc316664-methyl-3-pentanedione4-Methyl-pentane-2,3-dione2,3-Pentanedione,4-methyl-
NSC-31666DTXSID90864077NSC 316664-METHYL-2,3-PENTANEDIONE [FHFI]4Methyl2,3pentanedioneRefChem:1090612,3Pentanedione, 4methylDTXCID80812628
Database identifiers
- CAS
7493-58-5- PubChem CID
- 24115
- DTXSID
DTXSID90864077- ChEBI
CHEBI:173383- UNII
- K372XXT72S
- EC Number
- 231-328-4
- Nikkaji
- J110.476D
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 114
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatic Ketones, Other
SpringerMaterials PropertiesChemical shift
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.941-0.950 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
116.00 to 118.00 °C. @ 760.00 mm Hg
116 °C
Melting Point-2.40 °C. @ 760.00 mm Hg
Refractive Index1.397-1.405
Physical Descriptionyellow oil
Physicochemical properties
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, P261, P272, P280, P302+P352, P303+P361+P353, P321, P333+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2,3-Pentanedione, 4-methyl-
2,3-Pentanedione, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] See 2,3-Pentanedione.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS02
- Hazard statements
- H226-H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
Description4-Methyl-2,3-pentanedione has a characteristic pungent odor. This may be prepared from isonitroso methyl isobutyl ketone by treatment with concentrated H2S04; other methods employ mesityl oxide as the starting material.
OccurrenceReported found in coffee, beer, avocado, malt and krill.
UsesFrequently used in flavors for Banana, Butter, Butterscotch, Nut, Rum, StraJvberry, etc.
Preparation methods
PreparationPrepared from isonitroso methyl isobutyl ketone by treatment with concentrated H2SO4; other methods employ mesityl oxide as the starting material
Suppliers16 total
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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