Basic information
- CAS
1018054-02-8- Standard SMILES
O=C(O)CCCc1ccc2c(c1)OCCCO2- InChIKey
IIHOORNILCTRKW-UHFFFAOYSA-N- Molecular formula
- C13H16O4
- Average molar mass
- 236.26 g/mol
Names & identifiers
- Preferred name
- 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
- IUPAC
- 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
- English name
- 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
- Molecular formula
- C13H16O4
- Molecular weight
- 236.26
Names & synonyms
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid1018054-02-8TQB05402AKOS009208085CS-0246267EN300-321236G391294-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoicacidZ3362859862H-1,5-Benzodioxepin-7-butanoic acid, 3,4-dihydro-
Database identifiers
- CAS
1018054-02-8
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 254
Physicochemical properties
- Boiling point
- 393 · 393.0±11.0 °C(Predicted)
- Density
- 1.202 · 1.202±0.06 g/cm3(Predicted)
- pka
- 4.74 · 4.74±0.10(Predicted)
Chemistry & industry
Suppliers2 total
UKRORGSYN-BB[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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