4,5-Octanedione
Basic information
- CAS
5455-24-3- Standard SMILES
CCCC(=O)C(=O)CCC- InChIKey
XYZAPOXYXNIBEU-UHFFFAOYSA-N- Molecular formula
- C8H14O2
- Average molar mass
- 142.2 g/mol
- Monoisotopic mass
- 142.09937969
Names & identifiers
- Preferred name
- 4,5-Octanedione
- IUPAC
- octane-4,5-dione
- English name
- 4,5-Octanedione
- Molecular formula
- C8H14O2
- Molecular weight
- 142.2
Names & synonyms
4,5-Octanedione5455-24-3Bibutyryln-Octane-4,5-dione4,5-OctadioneUNII-9OCI30QIY09OCI30QIY0DIPROPYL DIKETONENSC-23256FEMA NO. 4533DTXSID50202971NSC 23256
Show more names
Di-n-butyrylRefChem:96565DTXCID80125462611-166-4XYZAPOXYXNIBEU-UHFFFAOYSA-Noctane-4,5-dioneCHEMBL18128544,5-OCTANE DIONE
Database identifiers
- CAS
5455-24-3- PubChem CID
- 138508
- DTXSID
DTXSID50202971- ChEMBL
CHEMBL1812854- UNII
- 9OCI30QIY0
- EC Number
- 611-166-4
- Nikkaji
- J110.624D
Properties
Computed structural properties
- XLogP
- 1.2
- 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
- 111
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.908-0.918 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point68-70 °C (20 mm Hg)
Refractive Index1.414-1.424
Physical DescriptionYellow liquid; At high concentration powerful pungent, fatty buttery aroma; upon dilution pleasant creamy-buttery aroma
Physicochemical properties
- Melting point
- 14.93 °C · 14.93°C (estimate)
- Boiling point
- 168.05 °C · 168.05°C
- Density
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
4,5-Octanedione: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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