Basic information
- CAS
46005-09-8- Standard SMILES
CCCCC1C(=O)CC(=O)C1=O- InChIKey
HMFXLRRRGHKBCH-UHFFFAOYSA-N- Molecular formula
- C9H12O3
- Average molar mass
- 168.19 g/mol
- Monoisotopic mass
- 168.07864424
Names & identifiers
- Preferred name
- 3-Butyl-1,2,4-cyclopentanetrione
- IUPAC
- 3-butylcyclopentane-1,2,4-trione
- English name
- 3-Butyl-1,2,4-cyclopentanetrione
- Molecular formula
- C9H12O3
- Molecular weight
- 168.19
Names & synonyms
3-BUTYL-1,2,4-CYCLOPENTANETRIONE46005-09-8RefChem:499496667-830-91,2,4-Cyclopentanetrione, 3-butyl-3-butylcyclopentane-1,2,4-trioneSCHEMBL14441611DTXSID20963481HMFXLRRRGHKBCH-UHFFFAOYSA-N3-Butyl-1,2,4-cyclopentanetrione #AKOS024338095
Database identifiers
- CAS
46005-09-8- PubChem CID
- 39435
- DTXSID
DTXSID20963481- EC Number
- 667-830-9
- Nikkaji
- J145.113H
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 51.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Melting point
- 285 · 285-290 °C (decomp)
- Boiling point
- 293 · 293.0±33.0 °C(Predicted)
- Density
- 1.13 · 1.130±0.06 g/cm3(Predicted)
- pka
- 5.27 · 5.27±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
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
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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