4,5-辛二酮

Description

4,5-Octanedione is identified by CAS 5455-24-3, molecular formula C8H14O2 and molecular weight 142.10 g/mol. UNII 9OCI30QIY0; InChIKey XYZAPOXYXNIBEU-UHFFFAOYSA-N. Boiling Point: 68-70 °C (20 mm Hg); Density: 0.908-0.918 (20 °C); Refractive Index: 1.414-1.424.

Identification

CAS Registry Number	5455-24-3
PubChem CID	138508
Molecular formula	C8H14O2
Molecular weight	142.10 g/mol
IUPAC name	octane-4,5-dione
InChIKey	XYZAPOXYXNIBEU-UHFFFAOYSA-N
UNII (FDA)	9OCI30QIY0
FEMA number	4533
JECFA number	2037

Computed Descriptors

Molecular Weight	142.20
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	142.099379685
Monoisotopic Mass	142.099379685
Topological Polar Surface Area	34.1
Heavy Atom Count	10
Formal Charge	0

Physical & Chemical Properties

Boiling Point	68-70 °C (20 mm Hg)
Density	0.908-0.918 (20 °C)
Refractive Index	1.414-1.424

Physical description & handling notes

• Yellow liquid; At high concentration powerful pungent, fatty buttery aroma; upon dilution pleasant creamy-buttery aroma
• Practically insoluble or insoluble in water
• Soluble (in ethanol)

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Dairy No safety concern at current levels of intake when used as a flavouring agent

Documented Uses

• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index

Synonyms

4,5-Octanedione; 5455-24-3; Bibutyryl; n-Octane-4,5-dione; 4,5-Octadione; UNII-9OCI30QIY0; 9OCI30QIY0; DIPROPYL DIKETONE; NSC-23256; FEMA NO. 4533; DTXSID50202971; NSC 23256; Di-n-butyryl; RefChem:96565; DTXCID80125462; 611-166-4

Frequently Asked Questions

What are the CAS number and molecular formula of 4,5-Octanedione?

CAS 5455-24-3; molecular formula C8H14O2; molecular weight 142.10 g/mol.

What other names is 4,5-Octanedione known by?

4,5-Octanedione, 5455-24-3, Bibutyryl, n-Octane-4,5-dione, 4,5-Octadione, UNII-9OCI30QIY0.

What is the regulatory status of 4,5-Octanedione?

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

What are the key physical properties of 4,5-Octanedione?

Boiling Point: 68-70 °C (20 mm Hg); Density: 0.908-0.918 (20 °C); Refractive Index: 1.414-1.424.

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.