(1R,2R)-2-hydroxycyclopentyl acetate

• ChemBase ID: 158066
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: CC(=O)O[C@@H]1CCC[C@H]1O
• Canonical SMILES: CC(=O)O[C@@H]1CCC[C@H]1O
• InChI: InChI=1S/C7H12O3/c1-5(8)10-7-4-2-3-6(7)9/h6-7,9H,2-4H2,1H3/t6-,7-/m1/s1
• InChIKey: YRJFZPSFQDTFRK-RNFRBKRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-hydroxycyclopentyl acetate
• IUPAC Traditional name: (1R,2R)-2-hydroxycyclopentyl acetate
• Synonyms: (1R)-trans-1,2-Cyclopentanediol monoacetate; (1R,2R)-trans-2-Acetoxy-1-cyclopentanol; (1R)-反式-1,2-环戊二醇乙酸酯; (1R,2R)-反式-2-乙酰氧基-1-环戊醇

Database IDs

• CAS Number: 105663-22-7
• MDL Number: MFCD00082578
• Beilstein Number: 5730491
• PubChem SID: 24845087; 162252202
• PubChem CID: 12483669

CALCULATED PROPERTIES

• Acid pKa: 14.176953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2023466
• LogD (pH = 7.4): 0.20234653
• Log P: 0.20234661
• Molar Refractivity: 35.1875 cm^3
• Polarizability: 14.32947 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.102 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.455
• Optical Rotation: [α]20/D +31±2°, c = 1% in chloroform

Safety Information

• German water hazard class: 3
• Safety Statements: 23-24/25
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC)
• Optical Purity: enantiomeric ratio: ≥98:2 (GC)
• Empirical Formula (Hill Notation): C7H12O3

DETAILS

Sigma Aldrich - 00846

Application
Chiral alcohol derived from (R,R)-trans-1,2-cyclopentanediol