methyl 4-(acetyloxy)cyclohexane-1-carboxylate

• ChemBase ID: 295315
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: CC(=O)OC1CCC(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1CCC(CC1)OC(=O)C
• InChI: InChI=1S/C10H16O4/c1-7(11)14-9-5-3-8(4-6-9)10(12)13-2/h8-9H,3-6H2,1-2H3
• InChIKey: DQYGPKIKWPZBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(acetyloxy)cyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 4-(acetyloxy)cyclohexane-1-carboxylate
• Synonyms: Cyclohexane-1,4-dicarboxylic acid dimethyl ester; Dimethyl 1,4-cyclohexanedicarboxylate, cis + trans; 1,4-环己二羧酸二甲酯, 顺 + 反

Database IDs

• CAS Number: 94-60-0
• EC Number: 202-347-5
• MDL Number: MFCD00001460
• Beilstein Number: 1876703
• PubChem SID: 180680846
• PubChem CID: 20621342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0904574
• LogD (pH = 7.4): 1.0904574
• Log P: 1.0904574
• Molar Refractivity: 49.436 cm^3
• Polarizability: 20.010502 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-131°C/9mm
• Flash Point: >110°C(230°F)
• Density: 1.111
• Refractive Index: 1.458

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 90+%