Basic information
- CAS
5464-71-1- Standard SMILES
CCCCCCCCOC(=O)C(C)O- InChIKey
SFBIZPBTKROSDE-UHFFFAOYSA-N- Molecular formula
- C11H22O3
- Average molar mass
- 202.29 g/mol
- Monoisotopic mass
- 202.15689456
Names & identifiers
- Preferred name
- Propanoic acid, 2-hydroxy-, octyl ester
- IUPAC
- octyl 2-hydroxypropanoate
- English name
- OCTYLLACTATE
- Molecular formula
- C11H22O3
- Molecular weight
- 202.29
Names & synonyms
Propanoic acid, 2-hydroxy-, octyl esterAI3-03159NSC 15443RefChem:869258octyl lactate5464-71-1octyl 2-hydroxypropanoateOCTYLLACTATESCHEMBL1067454SCHEMBL10624189DTXSID50858750NSC15443
Show more names
NSC-15443Propanoic acid, 2-hydroxy-, octyl ester, (S)-
Database identifiers
- CAS
5464-71-1- PubChem CID
- 95499
- DTXSID
DTXSID50858750- Nikkaji
- J1.586.942I
Properties
Computed structural properties
- XLogP
- 3.2
- 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
- 145
Physicochemical properties
- Boiling point
- 280.42 °C · 280.42°C (rough estimate)
- Density
- 1.027 · 1.0270 (rough estimate)
- refractive index
- 1.4174 · 1.4174 (estimate)
- pka
- 13.06 · 13.06±0.20(Predicted)
- Water Solubility
- 0.8 g/L · 0.8g/L(25 ºC)
- EPA Substance Registry System
- 2 · Propanoic acid, 2-hydroxy-, octyl ester (5464-71-1)
- 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.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanoic acid, 2-hydroxy-, octyl ester: INACTIVE
Suppliers1 total
安那莱（齐河）新材料科技有限公司18600642180（微信同） 13391601435 · [email protected]
Related reactions
5 records
Compound notes
Loading…