ethyl (1S,2S)-2-hydroxycyclopentane-1-carboxylate

• ChemBase ID: 156489
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: CCOC(=O)[C@H]1CCC[C@@H]1O
• Canonical SMILES: CCOC(=O)[C@H]1CCC[C@@H]1O
• InChI: InChI=1S/C8H14O3/c1-2-11-8(10)6-4-3-5-7(6)9/h6-7,9H,2-5H2,1H3/t6-,7-/m0/s1
• InChIKey: IIFIGGNBUOZGAB-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1S,2S)-2-hydroxycyclopentane-1-carboxylate
• IUPAC Traditional name: ethyl (1S,2S)-2-hydroxycyclopentane-1-carboxylate
• Synonyms: Ethyl (1S,2S)-trans-2-hydroxycyclopentanecarboxylate; (1S,2S)-反式-2-羟基环戊烷羧酸乙酯

Database IDs

• CAS Number: 122331-03-7
• MDL Number: MFCD04037988
• PubChem SID: 162250627
• PubChem CID: 10855738

CALCULATED PROPERTIES

• Acid pKa: 14.695844
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71747875
• LogD (pH = 7.4): 0.71747875
• Log P: 0.7174788
• Molar Refractivity: 40.2781 cm^3
• Polarizability: 16.156979 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.457
• Optical Rotation: [α]/D +66.0±3°, c = 1.1 in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C8H14O3