天然乙酰丙酰

Description

2,3-Pentanedione is identified by CAS 600-14-6, molecular formula C5H8O2 and molecular weight 100.05 g/mol. UNII K4WBE45SCM; ChEBI 52774; InChIKey TZMFJUDUGYTVRY-UHFFFAOYSA-N. Boiling Point: 109.9 °C; Boiling Point: 108 °C; Boiling Point: 230-234 °F.

Identification

CAS Registry Number	600-14-6
PubChem CID	11747
Molecular formula	C5H8O2
Molecular weight	100.05 g/mol
IUPAC name	pentane-2,3-dione
InChIKey	TZMFJUDUGYTVRY-UHFFFAOYSA-N
UNII (FDA)	K4WBE45SCM
ChEBI ID	CHEBI:52774
FEMA number	2841
JECFA number	410

Computed Descriptors

Molecular Weight	100.12
XLogP3	0.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	100.052429494
Monoisotopic Mass	100.052429494
Topological Polar Surface Area	34.1
Heavy Atom Count	7
Formal Charge	0

Physical & Chemical Properties

Boiling Point	109.9 °C
Boiling Point	108 °C
Boiling Point	230-234 °F
Melting Point	-52 °C
Melting Point	-61.6 °F
Flash Point	19 °C (66 °F) - open cup
Flash Point	66 °F
Solubility	In water, 6.67X10+4 at 15 °C
Solubility	66.7 mg/mL at 15 °C
Density	0.979-0.985

Physical description & handling notes

• Liquid
• Colorless to dark yellow liquid with a pleasant buttery odor; [Reference #1] Yellow liquid; [Alfa Aesar MSDS]
• yellow to green liquid with a penetrating, buttery odour on dilution
• Yellow to green-yellow liquid with a buttery odor.
• Yellow liquid
• Yellow to yellow-green liquid

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent No safety concern at current levels of intake when used as a flavouring agent Secondary components do not raise a safety concern.

GHS Hazard Classification

Reported hazard statements	H225 (98.6%), H317 (92%), H318 (91.8%), H373 (91.9%), H370, H372, H315, H319

Documented Uses

• Used as flavoring agent or adjuvant; [FDA] Used as a substitute for diacetyl in food flavoring and food production; [Reference #1]
• Flavors of butterscotch and chocolate type
• ... used as aroma components in alcohol-free beverages and in baked goods.
• 2,3-Pentanedione and acetoin were detected in 23 and 46 of the 51 flavors /of e-cigarettes/ tested at concentrations up to 64 and 529 ug/e-cigarette, respectively.
• Table: Reported uses (ppm): (Flavor and Extract Manufacturers' Association, 1994) [Table#8339]
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Synonyms

2,3-PENTANEDIONE; pentane-2,3-dione; 600-14-6; Acetylpropionyl; Acetyl propionyl; 2,3-Pentadione; FEMA No. 2841; K4WBE45SCM; DTXSID6051435; NSC-7613; CHEBI:52774; RefChem:442619; DTXCID5030036; 209-984-8; Acetylpropionyl (VAN); 2,3-pentandione

Frequently Asked Questions

What are the CAS number and molecular formula of 2,3-Pentanedione?

CAS 600-14-6; molecular formula C5H8O2; molecular weight 100.05 g/mol.

What other names is 2,3-Pentanedione known by?

2,3-PENTANEDIONE, pentane-2,3-dione, 600-14-6, Acetylpropionyl, Acetyl propionyl, 2,3-Pentadione.

What is the regulatory status of 2,3-Pentanedione?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is 2,3-Pentanedione classified as hazardous?

Hazard statements reported: H225, H317, H318, H373, H370.

What are the key physical properties of 2,3-Pentanedione?

Boiling Point: 109.9 °C; Boiling Point: 108 °C; Boiling Point: 230-234 °F; Melting Point: -52 °C.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.