Basic information
- CAS
77-30-5- Standard SMILES
CCCCCCC1(CC)C(=O)NC(=O)NC1=O- InChIKey
PSTVHRSUNBSVIJ-UHFFFAOYSA-N- Molecular formula
- C12H20N2O3
- Average molar mass
- 240.3 g/mol
- Monoisotopic mass
- 240.1473925
Names & identifiers
- Preferred name
- 5-Ethyl-5-hexyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- IUPAC
- 5-ethyl-5-hexyl-1,3-diazinane-2,4,6-trione
- English name
- Hexethal
- Molecular formula
- C12H20N2O3
- Molecular weight
- 240.3
Names & synonyms
HEXETHAL77-30-55-Ethyl-5-hexylbarbituric acidBarbituric acid, 5-ethyl-5-hexyl-2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-hexyl-62AYA1LUDJ5-Ethyl-5-hexyl-2,4,6(1H,3H,5H)-pyrimidinetrioneNSC-32303RefChem:1072899OrtalAcide hexylethylbarbituriqueNSC 32303
Show more names
5-ethyl-5-hexyl-1,3-diazinane-2,4,6-trioneHexethal (VAN)Ortol (VAN)UNII-62AYA1LUDJAcide hexylethylbarbiturique [French]Athyl-n-hexylbarbitursaureSCHEMBL712742CHEMBL1797004
Database identifiers
- CAS
77-30-5- PubChem CID
- 8942
- DTXSID
DTXSID30227809- ChEMBL
CHEMBL1797004- UNII
- 62AYA1LUDJ
- Nikkaji
- J10.916I
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 306
Experimental & physicochemical properties
DrugsDEA NFLIS-Drug Category -> Depressants and Tranquilizers
LogP2.46
Physicochemical properties
- Boiling point
- 383.02 °C · 383.02°C (rough estimate)
- Density
- 1.108 · 1.1080 (rough estimate)
- refractive index
- 1.476 · 1.4760 (estimate)
- pka
- 7.94 · 7.94±0.10(Predicted)
- Water Solubility
- 214.6 mg/L · 214.6mg/L(25 ºC)
- FDA UNII
- 62 AYA1LUDJ · 62AYA1LUDJ
- RIDADR
- 3249 · 3249
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
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
- ridadr
- 3249
- hazard_class
- 6.1(b)
- packing_group
- III
Chemistry & industry
Suppliers2 total
上海鑫凯化学科技有限公司021-58930698 15921516558 · [email protected]
上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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