Basic information
- CAS
13018-41-2- Standard SMILES
CC(=O)CC(=O)OCCCCOC(=O)CC(C)=O- InChIKey
IHSFHIUGYHMYNR-UHFFFAOYSA-N- Molecular formula
- C12H18O6
- Average molar mass
- 258.27 g/mol
- Monoisotopic mass
- 258.11033829
Overview
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Names & identifiers
- Preferred name
- Butane-1,4-diyl diacetoacetate
- IUPAC
- 4-(3-oxobutanoyloxy)butyl 3-oxobutanoate
- English name
- butane-1,4-diyl diacetoacetate
- Molecular formula
- C12H18O6
- Molecular weight
- 258.27
Names & synonyms
Butane-1,4-diyl diacetoacetate13018-41-2EINECS 235-873-9DTXSID70156381RefChem:122007DTXCID5078872235-873-94-(3-oxobutanoyloxy)butyl 3-oxobutanoatebutane-1,4-diyl bis(3-oxobutanoate)Butanoic acid, 3-oxo-, 1,4-butanediyl esterSCHEMBL64932777V2P4WCQ2
Show more names
1,4-Butanediol bis(acetoacetate)IHSFHIUGYHMYNR-UHFFFAOYSA-NAKOS024334286NS000240891,1'-(1,4-Butanediyl) bis(3-oxobutanoate)Butanoic acid, 3-oxo-, 1,1'-(1,4-butanediyl) ester
Database identifiers
- CAS
13018-41-2- PubChem CID
- 83049
- DTXSID
DTXSID70156381- UNII
- 77V2P4WCQ2
- EC Number
- 235-873-9
- Nikkaji
- J24.765K
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 86.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 289
Physicochemical properties
- Boiling point
- 371.4 · 371.4±27.0 °C(Predicted)
- Density
- 1.133 · 1.133±0.06 g/cm3(Predicted)
- pka
- 10.27 · 10.27±0.46(Predicted)
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
This chemical does not meet GHS hazard criteria for 100% (5 of 5) of all reports.
Not Classified
Aggregated GHS information provided per 5 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: Butanoic acid, 3-oxo-, 1,4-butanediyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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