Octanoic acid, 8-chloro-6-hydroxy-, ethyl ester
Basic information
- CAS
1070-65-1- Standard SMILES
CCOC(=O)CCCCC(O)CCCl- InChIKey
YSFJHUHDLIFMPB-UHFFFAOYSA-N- Molecular formula
- C10H19ClO3
- Average molar mass
- 222.71 g/mol
- Monoisotopic mass
- 222.1022722
Names & identifiers
- Preferred name
- Octanoic acid, 8-chloro-6-hydroxy-, ethyl ester
- IUPAC
- ethyl 8-chloro-6-hydroxyoctanoate
- English name
- Ethyl 8-chloro-6-hydroxyoctanate
- Molecular formula
- C10H19ClO3
- Molecular weight
- 222.71
Names & synonyms
1070-65-1OCTANOIC ACID, 8-CHLORO-6-HYDROXY-, ETHYL ESTERRefChem:1093816ethyl 8-chloro-6-hydroxyoctanoate8-Chloro-6-hydroxyoctanoic acid ethyl esterETHYL 8-CHLORO-6-HYDROXYOCTANATEThioctic Acid Impurity 8ethyl 6-hydroxy-8-chlorooctanoateSCHEMBL3851394DTXSID40910210AKOS015901196DB-040726
Show more names
Thioctic Acid Impurity 24Thioctic Acid Impurity 26Ethyl 6-hydroxy-8-chlorooctoate6-HYDROXY-8-CHLORO OCTANOIC ACID ETHYL ESTEREthyl 8-chloro-6-hydroxyoctanoate (Thioctic Acid Impurity)
8-chloro-6-hydroxy-octanoic acid ethyl ester
Database identifiers
- CAS
1070-65-1- PubChem CID
- 14054
- DTXSID
DTXSID40910210- Nikkaji
- J60.796G
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 9
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 150
Physicochemical properties
- Boiling point
- 121 °C · 121 °C(Press: 0.5 Torr)
- Density
- 1.0826 g/cm3 · 1.0826 g/cm3
- pka
- 14.71 · 14.71±0.20(Predicted)
- CAS DataBase Reference
- 1070 · 1070-65-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Applications
UsesEthyl 8-chloro-6-hydroxyoctanoate is used in biological study for the enzymic resolution of chiral chlorohydrin precursor for (R)-α-lipoic acid synthesis via lipase catalyzed enantioselective transacylation with vinyl acetate.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…