cyclohexyl 3-methylbutanoate

• ChemBase ID: 108576
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CC(C)CC(=O)OC1CCCCC1
• Canonical SMILES: CC(CC(=O)OC1CCCCC1)C
• InChI: InChI=1S/C11H20O2/c1-9(2)8-11(12)13-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3
• InChIKey: SQPOKBBCNZIWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl 3-methylbutanoate
• IUPAC Traditional name: cyclohexyl 3-methylbutanoate
• Synonyms: CYCLOHEXYL ISOVALERATE; Cyclohexyl 3-methylbutanoate; Cyclohexyl isovalerate; 3-甲基丁酸环己基酯; 异戊酸环己酯

Database IDs

• CAS Number: 7774-44-9
• EC Number: 231-874-3
• MDL Number: MFCD00046351
• PubChem SID: 162094599; 24901010
• PubChem CID: 287439
• FEMA ID: 2355
• Council of Europe Number: 459
• Flavis Number: 9.464

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1539426
• LogD (pH = 7.4): 3.1539426
• Log P: 3.1539426
• Molar Refractivity: 52.2035 cm^3
• Polarizability: 21.023832 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 223 °C(lit.)
• Flash Point: 192.2 °F; 89 °C
• Density: 0.925 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.441(lit.)
• Organoleptic: green; fruity; sweet

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%
• Linear Formula: (CH3)2CHCH2CO2C6H11

DETAILS

MP Biomedicals - 05207925

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W235504

Packaging
1 kg in glass bottle