1,1-dimethoxycyclohexane

• ChemBase ID: 145965
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: COC1(CCCCC1)OC
• Canonical SMILES: COC1(OC)CCCCC1
• InChI: InChI=1S/C8H16O2/c1-9-8(10-2)6-4-3-5-7-8/h3-7H2,1-2H3
• InChIKey: XPIJMQVLTXAGME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethoxycyclohexane
• IUPAC Traditional name: 1,1-dimethoxycyclohexane
• Synonyms: 1,1-Dimethoxycyclohexane; Cyclohexanone dimethyl ketal; 1,1-二甲氧基环己烷; 环己酮二甲缩酮

Database IDs

• CAS Number: 933-40-4
• MDL Number: MFCD00043714
• PubChem SID: 24869484; 162240165
• PubChem CID: 13616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9198595
• LogD (pH = 7.4): 1.9198595
• Log P: 1.9198595
• Molar Refractivity: 40.466 cm^3
• Polarizability: 16.120897 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83 °C/50 mmHg(lit.)
• Flash Point: 111.2 °F; 44 °C
• Density: 0.948 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.439(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• 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 1993 3/PG 3

Product Information

• Purity: 99%
• Linear Formula: C6H10(OCH3)2

DETAILS

Sigma Aldrich - 458597

Packaging
50 mL in glass bottle