cyclohexyl acetate

• ChemBase ID: 109453
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CC(=O)OC1CCCCC1
• Canonical SMILES: CC(=O)OC1CCCCC1
• InChI: InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3
• InChIKey: YYLLIJHXUHJATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl acetate
• IUPAC Traditional name: cyclohexyl acetate
• Synonyms: Cyclohexyl acetate; CYCLOHEXYL ACETATE; 醋酸环己酯

Database IDs

• CAS Number: 622-45-7
• EC Number: 210-736-6
• MDL Number: MFCD00003850
• PubChem SID: 162095191; 24901007; 24854810
• PubChem CID: 12146
• FEMA ID: 2349
• Council of Europe Number: 217
• Flavis Number: 9.027

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7218189
• LogD (pH = 7.4): 1.7218189
• Log P: 1.7218189
• Molar Refractivity: 38.427 cm^3
• Polarizability: 15.5047455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 172-173 °C(lit.); 173°C
• Flash Point: 136.4 °F; 58 °C
• Density: 0.966 g/mL at 25 °C(lit.); 0.970 g/ml
• Refractive Index: n20/D 1.439(lit.)
• Organoleptic: musty; fruity; fatty; sweet

Safety Information

• RTECS: AG5075000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2243
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 38; R:10
• Safety Statements: 26-28-36/37/39; S:9-16-29
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2243 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 99%
• Grade: FG; Halal; Kosher
• Linear Formula: CH3COOC6H11

DETAILS

Sigma Aldrich - W234907

Packaging
1 kg in poly bottle
5 kg in steel drum
1 sample in glass bottle
10 kg in comp drum

Sigma Aldrich - 246514

Packaging
5, 100, 500 mL in glass bottle