4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid
Basic information
- CAS
175136-33-1- Standard SMILES
O=C(O)CCC(=O)c1ccc2c(c1)OCCCO2- InChIKey
RQYNFIARXFWNDM-UHFFFAOYSA-N- Molecular formula
- C13H14O5
- Average molar mass
- 250.25 g/mol
- Monoisotopic mass
- 250.08412354
Overview
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid is a butanone.
Names & identifiers
- Preferred name
- 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid
- IUPAC
- 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid
- English name
- 4-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid
- Molecular formula
- C13H14O5
- Molecular weight
- 250.25
Names & synonyms
175136-33-14-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acidDTXSID90379636RefChem:287476DTXCID503306624-(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-4-oxobutanoic acidMFCD002188052H-1,5-Benzodioxepin-7-butanoic acid, 3,4-dihydro-gamma-oxo-4-(2H,3H,4H-benzo[b]1,4-dioxepin-7-yl)-4-oxobutanoic acid4-(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-4-oxobutanoicacidMLS000056971RQYNFIARXFWNDM-UHFFFAOYSA-N
Show more names
AKOS BBS-000069503-[3,4-(TRIMETHYLENEDIOXY)BENZOYL]PROPIONIC ACID2H-1,5-Benzodioxepin-7-butanoic acid, 3,4-dihydro-γ-oxo-
Maybridge4_000400Oprea1_307934SCHEMBL4259988CHEMBL13499572H-1,5-Benzodioxepin-7-butanoicacid, 3,4-dihydro-g-oxo-CHEBI:228725HMS1522C04HMS2409E24
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 315
Physicochemical properties
- Melting point
- 149 °C · 149 °C
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, 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 CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H317-H319
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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