2,3-Octanedione
Basic information
- CAS
585-25-1- Standard SMILES
CCCCCC(=O)C(C)=O- InChIKey
XCBBNTFYSLADTO-UHFFFAOYSA-N- Molecular formula
- C8H14O2
- Average molar mass
- 142.2 g/mol
- Monoisotopic mass
- 142.09937969
Overview
2,3-Octanedione is an alpha-diketone.
Names & identifiers
- Preferred name
- 2,3-Octanedione
- IUPAC
- octane-2,3-dione
- English name
- Octane-2,3-dione
- Molecular formula
- C8H14O2
- Molecular weight
- 142.2
Names & synonyms
Octane-2,3-dione2,3-OCTANEDIONE585-25-12,3-DioxooctaneNSC-7642EINECS 209-552-9UNII-267Z8UAR9Q2,3-octadione267Z8UAR9QMethyl pentyl diketone2,3-OCTANEDIONE [FHFI]DTXSID60207215
Show more names
2,3-octyldioneAcetyl caproyl2,3 OCTANEDIONEPentylmethyl diketonePentyl methyl diketone
FEMA NO. 4060NSC 7642RefChem:81928DTXCID60129706XCBBNTFYSLADTO-UHFFFAOYSA-N2,3-OctandioneMFCD06796191NSC7642
Database identifiers
- CAS
585-25-1- PubChem CID
- 11449
- DTXSID
DTXSID60207215- ChEBI
CHEBI:89053- UNII
- 267Z8UAR9Q
- EC Number
- 209-552-9
- Nikkaji
- J95.016E
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 127
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.905-0.915
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in non-polar solvents
Soluble (in ethanol)
Boiling Point
169.00 to 170.00 °C. @ 760.00 mm Hg
57-59 °C (10 mm Hg)
Refractive Index1.419-1.424
Physical Description
Liquid
Clear to yellow liquid; Fruity nutty aroma
Physicochemical properties
- Boiling point
- 173 °C · 173 °C
- Density
- 0.9311 g/cm3 · 0.9311 g/cm3
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, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1375 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- Hazard statements
- H226
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
OccurrenceReportedly present in fish, turkey, chicken, beef, lamb, mutton, coffee, tea, peanut, mushroom, prickly pear and lavage leaf.
UsesThe title Octane-2,3-dione is used on a very limited scale in perfume compositions, mainly as a trace component in topnote compositions, }vhere it gives interesting effects in the presence of Civet and Phenylacetic acid, or certain Labdanum products, etc. It is also of good use in Ylang Ylang compositions and in many other flower bases.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 2,3-Octanedione is an alpha-diketone.
Suppliers
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Related reactions
1 records
Compound notes
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