Basic information
- CAS
57807-80-4- Standard SMILES
CC(C)CCCCCOC(=O)CCCl- InChIKey
KKDGZGXVTXSTLK-UHFFFAOYSA-N- Molecular formula
- C11H21ClO2
- Average molar mass
- 220.73 g/mol
- Monoisotopic mass
- 220.1230076
Names & identifiers
- Preferred name
- Propanoic acid, 3-chloro-, isooctyl ester
- IUPAC
- 6-methylheptyl 3-chloropropanoate
- English name
- 3-Chloropropanoic acid 6-methylheptyl ester
- Molecular formula
- C11H21ClO2
- Molecular weight
- 220.74
Names & synonyms
Propanoic acid, 3-chloro-, isooctyl ester57807-80-4DTXSID5069203RefChem:176368DTXCID30422676-methylheptyl 3-chloropropanoate3-Chloropropanoic acid 6-methylheptyl esterSCHEMBL11785449KKDGZGXVTXSTLK-UHFFFAOYSA-NDB-324508
Database identifiers
- CAS
57807-80-4- PubChem CID
- 93809
- DTXSID
DTXSID5069203- Nikkaji
- J429.352E
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 146
Physicochemical properties
- EPA Substance Registry System
- 3 · Propanoic acid, 3-chloro-, isooctyl ester (57807-80-4)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanoic acid, 3-chloro-, isooctyl ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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