Basic information
- CAS
1469-95-0- Standard SMILES
CC(=O)CC(=O)CC(=O)c1ccccc1- InChIKey
PWYYHTLZMQHPLP-UHFFFAOYSA-N- Molecular formula
- C12H12O3
- Average molar mass
- 204.22 g/mol
- Monoisotopic mass
- 204.07864424
Names & identifiers
- Preferred name
- 1,3,5-Hexanetrione, 1-phenyl-
- IUPAC
- 1-phenylhexane-1,3,5-trione
- English name
- 1,3,5-Hexanetrione,1-phenyl-
- Molecular formula
- C12H12O3
- Molecular weight
- 204.22
Names & synonyms
1469-95-01,3,5-Hexanetrione, 1-phenyl-1,3,5-Hexanetrione-1-phenylDTXSID80285196RefChem:217188DTXCID00236347PWYYHTLZMQHPLP-UHFFFAOYSA-N1-phenylhexane-1,3,5-trione1-phenyl-hexane-1,3,5-trioneMFCD008395241-Phenyl-1,3,5-hexanetrioneNSC40937
Show more names
1,3,5-Hexanetrione,1-phenyl-1-phenylhexane-1,3,5-trione(WXC08777)
SCHEMBL30710161-Phenyl-1,3,5-hexanetrione #NSC-40937AKOS015970448AS-59881CS-0186363W16182AE-848/30748018
Database identifiers
- CAS
1469-95-0- PubChem CID
- 237441
- DTXSID
DTXSID80285196- Nikkaji
- J689.077F
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 51.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 262
Physicochemical properties
- Melting point
- 106 · 106-107 °C
- Boiling point
- 333.1 · 333.1±17.0 °C(Predicted)
- Density
- 1.126 · 1.126±0.06 g/cm3(Predicted)
- pka
- 7.76 · 7.76±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Suppliers12 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
安徽凯泽合联医药科技有限公司18130062233 · [email protected]
药明览博(武汉)化学科技有限公司022-59987777 13552403979 · [email protected]
聿锦（天津）科技有限公司13370351217 kungfu1217@1 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
河南威梯希化工科技有限公司0371-63284658 18135795563 · [email protected]
Shaanxi Dideu Medichem Co. Ltd+86-17392712779 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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