Basic information
- CAS
27762-78-3- Standard SMILES
CCOC(C)C(=O)C(O)O- InChIKey
YRCRRHNVYVFNTM-UHFFFAOYSA-N- Molecular formula
- C6H12O4
- Average molar mass
- 148.16 g/mol
- Monoisotopic mass
- 148.07355886
Overview
1,1-dihydroxy-3-ethoxy-2-butanone is a butanone derivative having two hydroxy substituents at the 1-position and an ethoxy substituent at the 3-position. It has a role as an antiinfective agent. It is a butanone and an aldehyde hydrate.
Names & identifiers
- Preferred name
- Kethoxal
- IUPAC
- 3-ethoxy-1,1-dihydroxybutan-2-one
- English name
- KETHOXAL
- Molecular formula
- C6H12O4
- Molecular weight
- 148.16
Names & synonyms
Kethoxal27762-78-3KETOXALChetossale3-ethoxy-1,1-dihydroxybutan-2-oneKetoxalum3-Ethoxy-1,1-dihydroxy-2-butanonebeta-Ethoxy-alpha-ketobutyraldehyde2-BUTANONE, 3-ETHOXY-1,1-DIHYDROXY-E00MDP82S4U-2032CHEBI:59052
Show more names
2-KETO-3-ETHOXYBUTYRALDEHYDE3-ethoxy-1,1-dihydroxy-2-butanon1,1-dihydroxy-3-ethoxy-2-butanone
DTXSID90950449kethocalRefChem:794271DTXCID601378608688-603-0Kethoxal [USAN]Chetossale [DCIT]Ketoxalum [INN-Latin]
Database identifiers
- CAS
27762-78-3- PubChem CID
- 34006
- DTXSID
DTXSID90950449- ChEMBL
CHEMBL2106348- ChEBI
CHEBI:59052- UNII
- E00MDP82S4
- EC Number
- 688-603-0
- Nikkaji
- J10.409D
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 110
Physicochemical properties
- Melting point
- 25 °C · <25 °C
- Boiling point
- 11 · bp11 54-58°; bp760 145°
- Density
- 1.168 · 1.168±0.06 g/cm3(Predicted)
- refractive index
- 23.7 · nD23.7 1.4348
- pka
- 10.63 · 10.63±0.41(Predicted)
- FDA UNII
- 0 MDP82S4 · E00MDP82S4
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
- Hazard statements
- 341 · H341
- Precautionary statements
- 201 · P201-P202-P281-P308+P313-P405-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
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesMuta. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- Hazard statements
- H341
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.
Applications
UsesAntiviral.
Suppliers8 total
武汉布林科技有限公司3456065315 13260619011 · [email protected]
泰州市众致生物科技有限公司[email protected] 15066129350 · [email protected]
台州川旭医药科技有限公司[email protected] 15165038510 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
泰兴市海川生物科技有限公司19353112242 · [email protected]
Additional notes
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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