Ethyl 4-hydroxybutanoate
Basic information
- CAS
999-10-0- Standard SMILES
CCOC(=O)CCCO- InChIKey
AYPJVXQBVHCUCJ-UHFFFAOYSA-N- Molecular formula
- C6H12O3
- Average molar mass
- 132.16 g/mol
- Monoisotopic mass
- 132.07864424
Overview
Ethyl 4-hydroxybutanoate is a metabolite found in or produced by Saccharomyces cerevisiae.
Names & identifiers
- Preferred name
- Ethyl 4-hydroxybutanoate
- IUPAC
- ethyl 4-hydroxybutanoate
- English name
- Ethyl 4-hydroxybutanoate
- Molecular formula
- C6H12O3
- Molecular weight
- 132.16
Names & synonyms
ethyl 4-hydroxybutanoate999-10-0DTXSID20326810RefChem:1084944DTXCID102779234-hydroxy-butyric acid ethyl esterMFCD09926765Elagolix Impurity 38Butanoic acid, 4-hydroxy-, ethyl esterethyl 4-hydroxybutyrateNSC617295SCHEMBL6736
Show more names
4-Hydroxybutanoic acid ethyl esterElagolix Impurity 70Elagolix Impurity 524-Hydroxybutyric acid ethyl esterethylhydroxybutanoate,ethyl4-hydroxybutanoate
SCHEMBL96215SCHEMBL2373326SCHEMBL2719791SCHEMBL7696786CHEMBL1964670SCHEMBL104069614-hydroxy-butanoic acid ethyl esterAKOS006312240
Database identifiers
- CAS
999-10-0- PubChem CID
- 357772
- DTXSID
DTXSID20326810- ChEMBL
CHEMBL1964670- Nikkaji
- J140.267F
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 80.4
Experimental & physicochemical properties
LogP0.43
Physicochemical properties
- Boiling point
- 205 °C · 205 °C
- Density
- 1.027 · 1.027
- Flash point
- 81 °C · 81 °C
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- Chloroform (Sparingly), Methaol (Slightly)
- form
- Oil
- pka
- 14.88 · 14.88±0.10(Predicted)
- color
- Clear Colourless
- Odor
- 100 % · at 100.00 %. caramel
- Odor Type
- caramellic
- LogP
- 0.276 · 0.276 (est)
- CAS DataBase Reference
- 999 · 999-10-0(CAS DataBase Reference)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
4 records
Compound notes
Loading…