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

• ChemBase ID: 139220
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: CCOC(=O)[C@H]1CCCC[C@@H]1O
• Canonical SMILES: CCOC(=O)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C9H16O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7-8,10H,2-6H2,1H3/t7-,8-/m0/s1
• InChIKey: WOGRTPJVNNCUKN-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate
• Synonyms: Ethyl (1S,2S)-trans-2-hydroxycyclohexanecarboxylate; (1S,2S)-反式-2-羟基环己烷甲酸乙酯

Database IDs

• CAS Number: 29569-79-7
• MDL Number: MFCD03095441
• Beilstein Number: 2690618
• PubChem SID: 24889226; 162233468
• PubChem CID: 1268213

CALCULATED PROPERTIES

• Acid pKa: 14.695881
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1620475
• LogD (pH = 7.4): 1.1620474
• Log P: 1.1620475
• Molar Refractivity: 44.8791 cm^3
• Polarizability: 17.987812 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 1.461
• Optical Rotation: [α]20/D +51±2°, c = 0.5% in diethyl ether

Safety Information

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

Product Information

• Purity: ≥95.0% (GC)
• Empirical Formula (Hill Notation): C9H16O3