ChemicalBook--->CAS DataBase List--->96-04-8

96-04-8

96-04-8 Structure

96-04-8 Structure
IdentificationMore
[Name]

2,3-HEPTANEDIONE
[CAS]

96-04-8
[Synonyms]

2,3-HEPTANEDIONE
ACETYL VALERYL
FEMA 2543
TIMTEC-BB SBB008584
VALERYLACETYL
heptane-2,3-dione
2 3-HEPTANEDIONE 97+%
2,3-HEPTANEDIONE 98%
2,3-Heptanedione,98%
[EINECS(EC#)]

202-472-5
[Molecular Formula]

C7H12O2
[MDL Number]

MFCD00036550
[Molecular Weight]

128.17
[MOL File]

96-04-8.mol
Chemical PropertiesBack Directory
[Melting point ]

26.25°C (estimate)
[Boiling point ]

64 °C18 mm Hg(lit.)
[density ]

0.92 g/mL at 25 °C(lit.)
[FEMA ]

2543
[refractive index ]

n20/D 1.415(lit.)
[Fp ]

105 °F
[storage temp. ]

Refrigerator
[form ]

clear liquid
[color ]

Light yellow to Yellow to Orange
[Odor]

at 1.00 % in dipropylene glycol. butter cheese oily fresh yogurt
[biological source]

synthetic
[Odor Type]

buttery
[JECFA Number]

415
[BRN ]

1700989
[Major Application]

flavors and fragrances
[InChI]

1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
[InChIKey]

FJPGAMCQJNLTJC-UHFFFAOYSA-N
[SMILES]

CCCCC(=O)C(C)=O
[LogP]

0.26
[CAS DataBase Reference]

96-04-8(CAS DataBase Reference)
[EPA Substance Registry System]

2,3-Heptanedione (96-04-8)
Safety DataBack Directory
[Risk Statements ]

10
[RIDADR ]

UN 1224 3/PG 3
[WGK Germany ]

3
[TSCA ]

Yes
[HazardClass ]

3
[PackingGroup ]

III
[HS Code ]

38220090
[Storage Class]

3 - Flammable liquids
[Hazard Classifications]

Flam. Liq. 3
Raw materials And Preparation ProductsBack Directory
[Raw materials]

ACETOACETIC ACID N-BUTYL ESTER
Hazard InformationBack Directory
[Description]

2,3-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.
[Chemical Properties]

Powerful, cheesy,pungent odor with a sweet,oily character;sweet,buttery taste.
[Occurrence]

Reported found in tomato, rum, soybean, mushroom and fermented soya hydrolysate (shoyu)
[Uses]

2,3-HEPTANEDIONE is used as food flavorings. Primarily used in flavorings for cream, cheese, nuts, rum, and similar products.
[Definition]

ChEBI: 2,3-Heptanedione is an alpha-diketone.
[Preparation]

From butyl acetoacetate, ethyl butyl ketone or methyl-n-amyl ketone.
[Synthesis Reference(s)]

The Journal of Organic Chemistry, 48, p. 1144, 1983 DOI: 10.1021/jo00155a057
Spectrum DetailBack Directory
[Spectrum Detail]

2,3-HEPTANEDIONE(96-04-8)MS
2,3-HEPTANEDIONE(96-04-8)1HNMR
2,3-HEPTANEDIONE(96-04-8)13CNMR
2,3-HEPTANEDIONE(96-04-8)IR1
Well-known Reagent Company Product InformationBack Directory
[Alfa Aesar]

2,3-Heptanedione, 97+%(96-04-8)
[Sigma Aldrich]

96-04-8(sigmaaldrich)
[TCI AMERICA]

2,3-Heptanedione,>98.0%(GC)(96-04-8)
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