ethyl 4-hydroxycyclohexane-1-carboxylate

• ChemBase ID: 148654
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: CCOC(=O)C1CCC(CC1)O
• Canonical SMILES: CCOC(=O)C1CCC(CC1)O
• InChI: InChI=1S/C9H16O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7-8,10H,2-6H2,1H3
• InChIKey: BZKQJSLASWRDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxycyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxycyclohexane-1-carboxylate
• Synonyms: Ethyl 4-hydroxycyclohexanecarboxylate, mixture of cis and trans; 4-Hydroxycyclohexanecarboxylic acid ethyl ester; Ethyl 4-hydroxycyclohexanecarboxylate, cis + trans; Ethyl 4-hydroxycyclohexanecarboxylate; 4-羟基环己烷甲酸乙酯，顺式和反式混合物; 4-羟基环己基甲酸乙酯,顺式 +反式

Database IDs

• CAS Number: 17159-80-7
• EC Number: 241-215-1; 241-215-0
• MDL Number: MFCD00192156
• PubChem SID: 162242829; 24864106
• PubChem CID: 86973

CALCULATED PROPERTIES

• Acid pKa: 18.156404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.00614
• LogD (pH = 7.4): 1.00614
• Log P: 1.00614
• Molar Refractivity: 45.0331 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

• Boiling Point: 127-134 °C/0.1 mmHg(lit.); 127-134°C/0.1mm
• Flash Point: >110(230°F); 113 °C; 235.4 °F
• Density: 1.068; 1.068 g/mL at 25 °C(lit.)
• Refractive Index: 1.4670; n20/D 1.466(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: HOC6H10CO2C2H5

DETAILS

Sigma Aldrich - 386634

包装
5, 25 mL in glass bottle