2,3-Heptanedione
Basic information
- CAS
96-04-8- Standard SMILES
CCCCC(=O)C(C)=O- InChIKey
FJPGAMCQJNLTJC-UHFFFAOYSA-N- Molecular formula
- C7H12O2
- Average molar mass
- 128.17 g/mol
- Monoisotopic mass
- 128.08372962
Overview
2,3-Heptanedione is an alpha-diketone.
Names & identifiers
- Preferred name
- 2,3-Heptanedione
- IUPAC
- heptane-2,3-dione
- English name
- 2,3-Heptanedione
- Molecular formula
- C7H12O2
- Molecular weight
- 128.17
Names & synonyms
2,3-HEPTANEDIONE96-04-8Heptane-2,3-dioneAcetyl valerylValerylacetylAcetyl pentanoylFEMA No. 2543DK55DDE86PEINECS 202-472-5NSC 31668NSC-31668DTXSID4059128
Show more names
FEMA 25432,3-Heptanedione,98%2,3-Heptanedione>TIMTEC-BB SBB0085842,3-HEPTANEDIONE 98%
2,3-HEPTANDIONE [FCC]2,3-HEPTANEDIONE [FHFI]2,3-HEPTANDIONERefChem:442606DTXCID5048978202-472-5AcetylvalerylMFCD00036550
Database identifiers
- CAS
96-04-8- PubChem CID
- 60983
- DTXSID
DTXSID4059128- ChEMBL
CHEMBL364588- ChEBI
CHEBI:88623- UNII
- DK55DDE86P
- EC Number
- 202-472-5
- Nikkaji
- J97.909K
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 116
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
FragrancesFragrance Ingredient (2,3-Heptanedione) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.917-0.923
Flavoring AgentsEU Flavoring substances
Solubility
slightly
slightly soluble in water; soluble in alcohol
(in ethanol)
Boiling Point
64.00 °C. @ 18.00 mm Hg
62 °C (20 mm Hg)
Refractive Index1.413-1.416
Physical Descriptionyellowish liquid
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 1494 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2,3-Heptanedione
2,3-Heptanedione: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1224 3/PG 3
- hs_code
- 38220090
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2,3-Heptanedione: ACTIVE
Applications
Description2,3-Heptanedione has a powerful, cheesy, pungent odor with a sweet, oily character and a sweet, buttery taste. This substance may be synthesized from butyl acetoacetate, ethyl butyl ketone, or methyl-n-amyl ketone.
OccurrenceReported found in tomato, rum, soybean, mushroom and fermented soya hydrolysate (shoyu)
Uses2,3-HEPTANEDIONE is used as food flavorings. Primarily used in flavorings for cream, cheese, nuts, rum, and similar products.
Preparation methods
PreparationFrom butyl acetoacetate, ethyl butyl ketone or methyl-n-amyl ketone.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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