Basic information
- CAS
13494-06-9- Standard SMILES
CC1CC(=O)C(=O)C1C- InChIKey
WGAVDEVFJDQIMZ-UHFFFAOYSA-N- Molecular formula
- C7H10O2
- Average molar mass
- 126.15 g/mol
- Monoisotopic mass
- 126.06807956
Overview
3,4-Dimethyl-1,2-cyclopentanedione is a cyclic ketone.
Names & identifiers
- Preferred name
- 3,4-Dimethyl 1,2-cyclopentandione
- IUPAC
- 3,4-dimethylcyclopentane-1,2-dione
- English name
- 3,4-dimethyl 2-hydroxy-2-cyclopenten-1-one
- Molecular formula
- C7H10O2
- Molecular weight
- 126.15
Names & synonyms
3,4-Dimethylcyclopentane-1,2-dione13494-06-93,4-Dimethyl-1,2-cyclopentanedione3,4-Dimethyl-1,2-cyclopentadione1,2-Cyclopentanedione, 3,4-dimethyl-Caramel PentadioneFEMA No. 32683,4-Dimethyl 1,2-cyclopentandioneEINECS 236-810-850AIF51OCIDTXSID20516893,4-DIMETHYL 1,2-CYCLOPENTANDIONE, DL-
Show more names
METHYL CORYLONEUNII:50AIF51OCIDiMethyl-1,2-cyclopenta3,4-diMethyl-1,2-cyclopenadione3,4-dimethyl-2-cyclopentanedione
3,4-DIMETHYL 1,2-CYCLOPENTANDIONE [FCC]3,4-DIMETHYL 1,2-CYCLOPENTANDIONE [FHFI]RefChem:486316DTXCID50302443,4-DIMETHYL 1,2-CYCLOPENTANDIONE, (+-)-236-810-8MFCD00143063FEMA 3268
Database identifiers
- CAS
13494-06-9- PubChem CID
- 61633
- DTXSID
DTXSID2051689- ChEBI
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 160
Experimental & physicochemical properties
FragrancesFragrance Ingredient (3,4-Dimethyl-1,2-cyclopentadione) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point66 °C (1 mm Hg)
Melting Point71 - 72 °C
Physical Description
Solid
pale yellow to yellow powder
Physicochemical properties
- Melting point
- 68 · 68-72 °C(lit.)
- Boiling point
- 194.28 °C · 194.28°C (rough estimate)
- Density
- 1.0579 · 1.0579 (rough estimate)
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
This chemical does not meet GHS hazard criteria for 99.8% (1452 of 1455) of all reports.
Not Classified
Aggregated GHS information provided per 1455 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1,2-Cyclopentanedione, 3,4-dimethyl-
Regulation (EC) No 1831/2003 (amended)
1,2-Cyclopentanedione, 3,4-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29142990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information1,2-Cyclopentanedione, 3,4-dimethyl-: ACTIVE
Applications
OccurrenceReported found as a constituent in coffee.
Uses3,4-Dimethyl-1,2-cyclopentanedione is a useful protective agent for food products.
Preparation methods
PreparationBy alkylation of 3,5-dicarbetoxy-4-methyl-cyclopentane-1,2-dione followed by hydrolysis and decarboxylation of the resulting 3,5-dicarbetoxy-3,4-dimethyl-cyclopentane-1,2-di-one
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
南京迪恩赛尔生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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