ethyl 3-cyclohexylpropanoate

• ChemBase ID: 112279
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CCOC(=O)CCC1CCCCC1
• Canonical SMILES: CCOC(=O)CCC1CCCCC1
• InChI: InChI=1S/C11H20O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h10H,2-9H2,1H3
• InChIKey: NRVPMFHPHGBQLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyclohexylpropanoate
• IUPAC Traditional name: ethyl 3-cyclohexylpropanoate
• Synonyms: ETHYL CYCLOHEXANEPROPIONATE; Ethyl cyclohexanepropionate; 环己基丙酸乙酯

Database IDs

• CAS Number: 10094-36-7
• EC Number: 233-222-3
• MDL Number: MFCD00001526
• PubChem SID: 162097417; 24901073
• PubChem CID: 61466
• FEMA ID: 2431
• Council of Europe Number: 2095
• Flavis Number: 9.488

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0260286
• LogD (pH = 7.4): 3.0260286
• Log P: 3.0260286
• Molar Refractivity: 52.5397 cm^3
• Polarizability: 21.023832 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91-94 °C/8 mmHg(lit.)
• Flash Point: 122 °F; 50 °C
• Density: 0.848 g/ml; 0.94 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.448(lit.)
• Organoleptic: peach; pear; sweet

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10; R:10
• Safety Statements: 16; S:9-16-29
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥99%
• Empirical Formula (Hill Notation): C11H20O2

DETAILS

MP Biomedicals - 05223301

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W243108

Packaging
1 kg in glass bottle
100 g in glass bottle