3,4-Heptanedione
Basic information
- CAS
13706-89-3- Standard SMILES
CCCC(=O)C(=O)CC- InChIKey
LBCCPKFTHIBIKU-UHFFFAOYSA-N- Molecular formula
- C7H12O2
- Average molar mass
- 128.17 g/mol
- Monoisotopic mass
- 128.08372962
Overview
3,4-Heptanedione is an alpha-diketone.
Names & identifiers
- Preferred name
- 3,4-Heptanedione
- IUPAC
- heptane-3,4-dione
- English name
- heptane-3,4-dione
- Molecular formula
- C7H12O2
- Molecular weight
- 128.16898
Names & synonyms
3,4-Heptanedione13706-89-3UNII-4K84DB0XPAEINECS 237-242-34K84DB0XPADTXSID3065588RefChem:91250DTXCID3034404237-242-3heptane-3,4-dione4-heptaononeSCHEMBL105956
Show more names
CHEBI:173490DA-24673NS00024448Q27259850
Database identifiers
- CAS
13706-89-3- PubChem CID
- 83671
- DTXSID
DTXSID3065588- ChEBI
CHEBI:173490- UNII
- 4K84DB0XPA
- EC Number
- 237-242-3
- Nikkaji
- J278.004F
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 116
Physicochemical properties
- FDA UNII
- 4 K84DB0XPA · 4K84DB0XPA
- EPA Substance Registry System
- 3 · 3,4-Heptanedione (13706-89-3)
- TSCA
- TSCA listed
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 InformationChemical: 3,4-Heptanedione
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
General Manufacturing Information3,4-Heptanedione: INACTIVE
Additional notes
DefinitionChEBI: 3,4-Heptanedione is an alpha-diketone.
Suppliers
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Related reactions
1 records
Compound notes
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