(1S,4R)-4-hydroxycyclopent-2-en-1-yl acetate

• ChemBase ID: 158030
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: CC(=O)O[C@H]1C[C@H](C=C1)O
• Canonical SMILES: CC(=O)O[C@H]1C[C@H](C=C1)O
• InChI: InChI=1S/C7H10O3/c1-5(8)10-7-3-2-6(9)4-7/h2-3,6-7,9H,4H2,1H3/t6-,7+/m0/s1
• InChIKey: IJDYOKVVRXZCFD-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-4-hydroxycyclopent-2-en-1-yl acetate
• IUPAC Traditional name: (1S,4R)-4-hydroxycyclopent-2-en-1-yl acetate
• Synonyms: (1S,4R)-cis-4-Hydroxy-2-cyclopentenyl acetate; (1R,4S)-cis-4-Acetoxy-2-cyclopenten-1-ol; (1S,4R)-顺式-4-羟基-2-环戊烯基乙酸酯; (1R,4S)-顺式-4-乙酰氧基-2-环戊烯-1-醇

Database IDs

• CAS Number: 60176-77-4
• MDL Number: MFCD00210003
• Beilstein Number: 4350633
• PubChem SID: 24845088; 162252166
• PubChem CID: 9855498

CALCULATED PROPERTIES

• Acid pKa: 14.793303
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23236907
• LogD (pH = 7.4): -0.23236908
• Log P: -0.23236907
• Molar Refractivity: 36.2605 cm^3
• Polarizability: 14.079933 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51 °C
• Optical Rotation: [α]20/D -67±2°, c = 2.3% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C7H10O3