Basic information
- CAS
85431-07-8- Standard SMILES
CCOC(=O)c1ccc(CCCCO)cc1- InChIKey
DEAHZHUWDRVSBC-UHFFFAOYSA-N- Molecular formula
- C13H18O3
- Average molar mass
- 222.28 g/mol
- Monoisotopic mass
- 222.12559443
Names & identifiers
- Preferred name
- Ethyl 4-(4-hydroxybutyl)benzoate
- IUPAC
- ethyl 4-(4-hydroxybutyl)benzoate
- English name
- ethyl 4-(4-hydroxybutyl)benzoate
- Molecular formula
- C13H18O3
- Molecular weight
- 222.28
Names & synonyms
Ethyl 4-(4-hydroxybutyl)benzoate85431-07-8Ethyl4-(4-hydroxybutyl)benzoateSCHEMBL4130116DTXSID40601196DEAHZHUWDRVSBC-UHFFFAOYSA-NDB-342985Benzoic acid, 4-(4-hydroxybutyl)-, ethyl ester
Database identifiers
- CAS
85431-07-8- PubChem CID
- 19907366
- DTXSID
DTXSID40601196
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 195
Physicochemical properties
- Boiling point
- 357.3 · 357.3±35.0 °C(Predicted)
- Density
- 1.072 · 1.072±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 15.12 · 15.12±0.10(Predicted)
Chemistry & industry
Suppliers5 total
Protheragen-ING+86-15618352007 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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