Cyclohexanecarboxylic acid, 2-hydroxyethyl ester
Basic information
- CAS
16179-44-5- Standard SMILES
O=C(OCCO)C1CCCCC1- InChIKey
HNBNKZUJQWPLIO-UHFFFAOYSA-N- Molecular formula
- C9H16O3
- Average molar mass
- 172.22 g/mol
- Monoisotopic mass
- 172.10994437
Overview
structure
Names & identifiers
- Preferred name
- Cyclohexanecarboxylic acid, 2-hydroxyethyl ester
- IUPAC
- 2-hydroxyethyl cyclohexanecarboxylate
- English name
- 2-hydroxyethyl cyclohexanecarboxylate
- Molecular formula
- C9H16O3
- Molecular weight
- 172.22
Names & synonyms
2-Hydroxyethyl cyclohexanecarboxylate16179-44-5Cyclohexanecarboxylic acid, 2-hydroxyethyl esterDTXSID10167239RefChem:919391DTXCID9089730HECC /OD/ cyclohexanecarboxylic acid, 2-hydroxyethyl ester240-315-2EINECS 240-315-2BRN 1942103AI3-70087Cyclohexanecarboxylic acid, (2-hydroxyethyl) ester
Show more names
AI-3-70087Cyclohexanecarboxylic acid 2-hydroxyethyl ester
SCHEMBL3404743SCHEMBL6008135HNBNKZUJQWPLIO-UHFFFAOYSA-NNS00025276
Database identifiers
- CAS
16179-44-5- PubChem CID
- 85316
- DTXSID
DTXSID10167239- EC Number
- 240-315-2
- Nikkaji
- J55.431F
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 139
Physicochemical properties
- Boiling point
- 262.55 °C · 262.55°C (rough estimate)
- Density
- 1.05 · 1.0500
- refractive index
- 1.46 · 1.4600 (estimate)
- pka
- 13.9 · 13.90±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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