1,1-diethoxycyclohexane

• ChemBase ID: 142145
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCOC1(CCCCC1)OCC
• Canonical SMILES: CCOC1(OCC)CCCCC1
• InChI: InChI=1S/C10H20O2/c1-3-11-10(12-4-2)8-6-5-7-9-10/h3-9H2,1-2H3
• InChIKey: MWUDABUKTZAZCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethoxycyclohexane
• IUPAC Traditional name: 1,1-diethoxycyclohexane
• Synonyms: 1,1-Diethoxycyclohexane; Cyclohexanone diethyl ketal; 1,1-二乙氧基环己烷; 环己酮二乙基乙缩醛; 环己酮二乙醇缩酮

Database IDs

• CAS Number: 1670-47-9
• EC Number: 216-798-0
• MDL Number: MFCD00037723
• Beilstein Number: 1851801
• PubChem SID: 24878399; 162236375
• PubChem CID: 74279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6334753
• LogD (pH = 7.4): 2.6334753
• Log P: 2.6334753
• Molar Refractivity: 49.9632 cm^3
• Polarizability: 19.801666 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78 °C/20 mmHg(lit.); 76-78°C/20mm
• Flash Point: 140 °F; 58°C(136°F); 60 °C
• Density: 0.908 g/mL at 25 °C(lit.); 0.918
• Refractive Index: 1.4360; n20/D 1.4360(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-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
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H20O2

DETAILS

Sigma Aldrich - 539430

Packaging
50 mL in glass bottle