1,1-dimethylcyclohexane

• ChemBase ID: 108090
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: CC1(C)CCCCC1
• Canonical SMILES: CC1(C)CCCCC1
• InChI: InChI=1S/C8H16/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3
• InChIKey: QEGNUYASOUJEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethylcyclohexane
• IUPAC Traditional name: 1,1-dimethyl cyclohexane
• Synonyms: 1,1-Dimethylcyclohexane; 1,1-DIMETHYLCYCLOHEXANE; 1,1-二甲基环己烷

Database IDs

• CAS Number: 590-66-9
• EC Number: 209-687-3
• MDL Number: MFCD00001499
• Beilstein Number: 1900304
• PubChem SID: 24846989; 162093897
• PubChem CID: 11549

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2544782
• LogD (pH = 7.4): 3.2544782
• Log P: 3.2544782
• Molar Refractivity: 36.6297 cm^3
• Polarizability: 14.776336 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120 °C(lit.)
• Flash Point: 11 °C; 51.8 °F
• Density: 0.777 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.428(lit.)
• Vapor Pressure: 42 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 2263
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11; R:18
• Safety Statements: 16; S:9-16-29
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2263 3/PG 2

Product Information

• Purity: 99%
• Linear Formula: C6H10(CH3)2

DETAILS

MP Biomedicals - 05206053

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 110493

Packaging
1 g in glass bottle