1-(2,3-Dihydro-1,4-benzodioxin-6-yl)butan-1-one
Basic information
- CAS
29668-47-1- Standard SMILES
CCCC(=O)c1ccc2c(c1)OCCO2- InChIKey
XSWZTOLEGWPAAA-UHFFFAOYSA-N- Molecular formula
- C12H14O3
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.0942943
Names & identifiers
- Preferred name
- 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)butan-1-one
- IUPAC
- 1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
- English name
- CHEMBRDG-BB 7074177
- Molecular formula
- C12H14O3
- Molecular weight
- 206.24
Names & synonyms
29668-47-11-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-oneDTXSID00387848RefChem:222773DTXCID003388701-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-butanone1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)butan-1-oneMFCD026017871-Butanone, 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-Cambridge id 7074177MLS000534755CHEMBL1430115
Show more names
CHEMBRDG-BB 7074177UKRORGSYN-BB BBV-51168051-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-butan-1-one1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-butanone(SALTDATA: FREE)
SCHEMBL20827392HMS2323K03STK100449AKOS003596773BS-35902SMR000142211DB-179799CS-0323759
Database identifiers
- CAS
29668-47-1- PubChem CID
- 2925481
- DTXSID
DTXSID00387848- ChEMBL
CHEMBL1430115
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Boiling point
- 145 °C · 145 °C(Press: 2 Torr)
- Density
- 1.127 · 1.127±0.06 g/cm3(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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