乙酰丙酸

Description

Levulinic acid is identified by CAS 123-76-2, molecular formula C5H8O3 and molecular weight 116.05 g/mol. UNII RYX5QG61EI; ChEBI 45630; InChIKey JOOXCMJARBKPKM-UHFFFAOYSA-N. Boiling Point: 245.5; Boiling Point: 245.00 to 246.00 °C. @ 760.00 mm Hg; Boiling Point: 245 °C.

Identification

CAS Registry Number	123-76-2
PubChem CID	11579
Molecular formula	C5H8O3
Molecular weight	116.05 g/mol
IUPAC name	4-oxopentanoic acid
InChIKey	JOOXCMJARBKPKM-UHFFFAOYSA-N
UNII (FDA)	RYX5QG61EI
ChEBI ID	CHEBI:45630
FEMA number	2627
JECFA number	606

Computed Descriptors

Molecular Weight	116.11
XLogP3	-0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	116.047344113
Monoisotopic Mass	116.047344113
Topological Polar Surface Area	54.4
Heavy Atom Count	8
Formal Charge	0

Physical & Chemical Properties

Boiling Point	245.5
Boiling Point	245.00 to 246.00 °C. @ 760.00 mm Hg
Boiling Point	245 °C
Melting Point	33
Melting Point	30 - 33 °C
Density	1.136-1.147 (20 °C)
LogP	-0.49
Refractive Index	1.439-1.445
Dissociation Constants	4.64 (at 18 °C)

Physical description & handling notes

• Liquid
• Solid; Product of industry is yellow; mp = 33-35 deg C; [Merck Index] Solid; mp = 30-33 deg C; [Sigma-Aldrich MSDS]
• Solid
• yellow to brown liquid which may congeal; with mild caramellic odour
• soluble in water, alcohol, and oil
• 1 mL in 1 mL 95% alcohol (in ethanol)

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Fruit Not evaluated

GHS Hazard Classification

Reported hazard statements	H302 (99.9%), H315 (88.6%), H317 (10.8%), H318 (10.8%), H319 (88.4%)

Documented Uses

• Used to make nylon, synthetic rubber, plastic, and medicinals; [Merck Index] Used as a flavoring agent; [FDA] Used to flavor animal feeds; [ExPub: EFSA - FEEDAP]
• Farming (Feed Additives) [Category: Industry]
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Information on 1 consumer products that contain Levulinic Acid in the following categories is provided:
• Plastics Material and Resin Manufacturing

Synonyms

LEVULINIC ACID; 4-Oxopentanoic acid; 123-76-2; Laevulinic acid; Pentanoic acid, 4-oxo-; 4-Oxovaleric acid; Levulic acid; 4-Ketovaleric acid; gamma-Ketovaleric acid; LEVA; Acetopropionic acid; Levulinsaeure; Laevulic acid; beta-Acetylpropionic acid; Acidum laevulinicum; FEMA No. 2627

Frequently Asked Questions

What are the CAS number and molecular formula of Levulinic acid?

CAS 123-76-2; molecular formula C5H8O3; molecular weight 116.05 g/mol.

What other names is Levulinic acid known by?

LEVULINIC ACID, 4-Oxopentanoic acid, 123-76-2, Laevulinic acid, Pentanoic acid, 4-oxo-, 4-Oxovaleric acid.

What is the regulatory status of Levulinic acid?

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

Is Levulinic acid classified as hazardous?

Hazard statements reported: H302, H315, H317, H318, H319.

What are the key physical properties of Levulinic acid?

Boiling Point: 245.5; Boiling Point: 245.00 to 246.00 °C. @ 760.00 mm Hg; Boiling Point: 245 °C; Melting Point: 33.

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.